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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2023-12-28 03:44:19
- ABQTrap
- Member
- Registered: 2023-03-19
- Posts: 24
IRC(forward)-search terminated due to problematic constraint
Dear all, I tried to perform the IRC calculation in the test folder of openmolcas ($MOLCAS/test/additional/360.input), the output file is listed below. The output file show "IRC(forward)-search terminated due to problematic constraint!". Is it normal? How to solve it? Thanks a lot.
This run of MOLCAS is using the pymolcas driver
OPE
OPE NMOL CASOP ENMOLC A SO
OPE NMOLC AS OP EN MO LC AS OP
OPENM OL CA SO PE NM OL CA SOP EN
OP EN MO LC AS OP ENMOL CASO PENMOL
OP EN MO LC AS OP EN MO LC ASO
OP E NMOL C AS OP EN MO LC AS OP
OP E NMO LC AS OPEN MO LCASOP EN M
O PEN MO LCA SO
OPE NMO L CAS OP
OPENMOL CASOP ENMOL CASOPE
OPENMOLCA SOPENMOLCASOPEN MOLCASOPE
OPENMOLCAS OP EN MOL CAS
OPENMOLCAS OP ENM O LCA
OPENMOLCAS OPEN MOLCASO P E NMO
OPENMOLCAS OP E N MOL
OPENMOLCA SO PENM O L CAS OPEN MO LCAS
OPENMOLCA SOP ENM O L CAS OP EN MOLC AS O
OPENMOLCA SOPE NM O LCA S OP EN MO
OPENMOLC AS O PEN M OL CA SOPE
OPENMO LCASOPE NMOL C ASO P ENMOLC AS
OPE NMO LCA SO P E NM OL CA SO PE N MO
OPENMOLCA SOPE NMO LCAS O P ENMO
OPENMOLCASOPENMOLCASOPENMOLCASOPENMOLCA
OPENMOLCASOPENMOLCASOPENMOLCASOPE
OPENMOLCASOPENMOLCASOPENM
OPENMOLCASOPENMOLCA version: 23.06
OPENMOLCASO
OPE tag: 135-gae777f274
OpenMolcas is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License version 2.1.
OpenMolcas is distributed in the hope that it will be useful, but it
is provided "as is" and without any express or implied warranties.
For more details see the full text of the license in the file
LICENSE or in <http://www.gnu.org/licenses/>.
Copyright (C) The OpenMolcas Authors
For the author list and the recommended citation,
consult the file CONTRIBUTORS.md
*************************************************
* pymolcas version py2.25 *
* build 2b27fa14244bdc32cb1957e6230cd793 *
* (after the EMIL interpreter by V. Veryazov) *
*************************************************
configuration info
------------------
Host name: localhost.localdomain (Linux)
C Compiler ID: Intel
C flags: -std=gnu99 -gcc-sys -qopenmp
Fortran Compiler ID: Intel
Fortran flags: -fpp -i8 -heap-arrays -qopenmp
Definitions: _MOLCAS_;_I8_;_LINUX_
Parallel: OFF (GA=ON)
--------------------------------------------------------------------------------------
|
| Project: 360
| Submitted from: /home/qjq/openmolcas
| Scratch area: /run/media/qjq/7b8d2ff1-adb9-4c91-88a9-f77498e588fa/scratch/360
| Save outputs to: /home/qjq/openmolcas
| Molcas: /home/qjq/openmolcas
|
| Scratch area is empty
|
| MOLCAS_COLOR = YES
| MOLCAS_DRIVER = /home/qjq/openmolcas/pymolcas
| MOLCAS_KEEP_WORKDIR = NO
| MOLCAS_MAXITER = 500
| MOLCAS_MOLDEN = YES
| MOLCAS_NEW_DEFAULTS = YES
| MOLCAS_NEW_WORKDIR = YES
| MOLCAS_NPROCS = 1
| MOLCAS_PRINT = NORMAL
| MOLCAS_REDUCE_PRT = YES
| MOLCAS_SAVE = INCR
| MOLCAS_SOURCE = /home/qjq/openmolcas
| MOLCAS_STRUCTURE = 0
| MOLCAS_TRAP = YES
|
--------------------------------------------------------------------------------------
++ --------- Input file ---------
>>> COPY saddle.xyz .
>>> COPY start_orbitals.RasOrb .
&GATEWAY
Coord = saddle.xyz
Basis = STO-3G
Group = NoSymm
NoCD
>>> DO WHILE
&SEWARD
&RASSCF
FileOrb = start_orbitals.RasOrb
Inactive = 12
Ras2 = 4
NActEl = 4 0 0
&SLAPAF
IRC
IRCStep = 0.03
IRCType = plane
ReactionVector
0.33231 -0.33231 0.00000
-0.33231 -0.33231 0.00000
0.33231 0.33231 0.00000
-0.33231 0.33231 0.00000
0.12072 -0.12072 0.00000
-0.12072 -0.12072 0.00000
0.12072 0.12072 0.00000
-0.12072 0.12072 0.00000
>>> END DO
-- ----------------------------------
>>> COPY saddle.xyz .
>>> COPY start_orbitals.RasOrb .
--- Start Module: gateway at Thu Dec 28 10:37:22 2023 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GATEWAY
only a single process is used
available to each process: 40 GB of memory, 1 thread
pid: 13296
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Symmetry information:
---------------------
Character Table for C1
E
a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I
--
++ Basis set information:
----------------------
Basis set label: C.STO-3G.........
Electronic valence basis set:
------------------
Associated Effective Charge 6.000000 au
Associated Actual Charge 6.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 6 2 X
p 3 1 X
Basis set label: H.STO-3G.........
Electronic valence basis set:
------------------
Associated Effective Charge 1.000000 au
Associated Actual Charge 1.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 3 1 X
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 C1 -1.372476 -1.372478 0.000000 -0.726283 -0.726284 0.000000
2 C2 1.372476 -1.372478 0.000000 0.726283 -0.726284 0.000000
3 C3 -1.372476 1.372478 0.000000 -0.726283 0.726284 0.000000
4 C4 1.372476 1.372478 0.000000 0.726283 0.726284 0.000000
5 H5 -2.815062 -2.815108 0.000000 -1.489667 -1.489691 0.000000
6 H6 2.815062 -2.815108 0.000000 1.489667 -1.489691 0.000000
7 H7 -2.815062 2.815108 0.000000 -1.489667 1.489691 0.000000
8 H8 2.815062 2.815108 0.000000 1.489667 1.489691 0.000000
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 C1 2 C2 3 C3 4 C4 5 H5 6 H6
1 C1 0.000000
2 C2 2.744952 0.000000
3 C3 2.744955 3.881951 0.000000
4 C4 3.881951 2.744955 2.744952 0.000000
5 H5 2.040156 4.429069 4.429100 5.922106 0.000000
6 H6 4.429069 2.040156 5.922106 4.429100 5.630124 0.000000
7 H7 4.429100 5.922106 2.040156 4.429069 5.630216 7.962262
8 H8 5.922106 4.429100 4.429069 2.040156 7.962262 5.630216
7 H7 8 H8
7 H7 0.000000
8 H8 5.630124 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 C1 2 C2 3 C3 4 C4 5 H5 6 H6
1 C1 0.000000
2 C2 1.452566 0.000000
3 C3 1.452568 2.054240 0.000000
4 C4 2.054240 1.452568 1.452566 0.000000
5 H5 1.079604 2.343763 2.343779 3.133844 0.000000
6 H6 2.343763 1.079604 3.133844 2.343779 2.979333 0.000000
7 H7 2.343779 3.133844 1.079604 2.343763 2.979382 4.213448
8 H8 3.133844 2.343779 2.343763 1.079604 4.213448 2.979382
7 H7 8 H8
7 H7 0.000000
8 H8 2.979333 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 C2 1 C1 3 C3 90.00
2 C2 1 C1 5 H5 135.00
3 C3 1 C1 5 H5 135.00
1 C1 2 C2 4 C4 90.00
1 C1 2 C2 6 H6 135.00
4 C4 2 C2 6 H6 135.00
1 C1 3 C3 4 C4 90.00
1 C1 3 C3 7 H7 135.00
4 C4 3 C3 7 H7 135.00
2 C2 4 C4 3 C3 90.00
2 C2 4 C4 8 H8 135.00
3 C3 4 C4 8 H8 135.00
***************************************************************
* Valence Dihedral Angles / Degree *
***************************************************************
Atom centers Phi1 Phi2 Theta
3 C3 1 C1 2 C2 4 C4 90.00 90.00 0.00
3 C3 1 C1 2 C2 6 H6 90.00 135.00 -180.00
5 H5 1 C1 2 C2 6 H6 135.00 135.00 0.00
2 C2 1 C1 3 C3 4 C4 90.00 90.00 0.00
2 C2 1 C1 3 C3 7 H7 90.00 135.00 -180.00
5 H5 1 C1 3 C3 7 H7 135.00 135.00 0.00
4 C4 2 C2 1 C1 5 H5 90.00 135.00 -180.00
1 C1 2 C2 4 C4 3 C3 90.00 90.00 0.00
1 C1 2 C2 4 C4 8 H8 90.00 135.00 -180.00
6 H6 2 C2 4 C4 8 H8 135.00 135.00 0.00
4 C4 3 C3 1 C1 5 H5 90.00 135.00 -180.00
1 C1 3 C3 4 C4 2 C2 90.00 90.00 0.00
1 C1 3 C3 4 C4 8 H8 90.00 135.00 -180.00
7 H7 3 C3 4 C4 8 H8 135.00 135.00 0.00
3 C3 4 C4 2 C2 6 H6 90.00 135.00 -180.00
2 C2 4 C4 3 C3 7 H7 90.00 135.00 -180.00
--
Nuclear Potential Energy 98.62279528 au
--- Stop Module: gateway at Thu Dec 28 10:37:22 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
--- Start Module: seward at Thu Dec 28 10:37:22 2023 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 40 GB of memory, 1 thread
pid: 13299
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Orbital angular momentum around ( 0.0000 0.0000 0.0000 )
Velocity quadrupole around ( 0.0000 0.0000 0.0000 )
Two-Electron Repulsion integrals
Integrals are discarded if absolute value <: 0.10E-13
Integral cutoff threshold is set to <: 0.10E-15
Nuclear Potential Energy 98.62279528 au
Basis set specifications :
Symmetry species a
Basis functions 24
Input file to MOLDEN was generated!
--- Stop Module: seward at Thu Dec 28 10:37:23 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.GssOrb 360.guessorb.h5 360.guessorb.molden xmldump
saved to directory /home/qjq/openmolcas
--- Module seward spent 1 second ---
*** symbolic link created: INPORB -> 360.GssOrb
--- Start Module: rasscf at Thu Dec 28 10:37:23 2023 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 40 GB of memory, 1 thread
pid: 13302
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
###############################################################################
###############################################################################
### ###
### ###
### WARNING: Had to guess the spin. ###
### ###
### ###
###############################################################################
###############################################################################
Warning: no input and no reliable source
for the spin multiplicity.
Guess ISPIN= 1
Header of the ONEINT file:
--------------------------
Integrals generated by Gateway/Seward, Thu Dec 28 10:37:22 2023
OrdInt status: non-squared
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 C1 -0.72628300 -0.72628390 0.00000000
2 C2 0.72628300 -0.72628390 0.00000000
3 C3 -0.72628300 0.72628390 0.00000000
4 C4 0.72628300 0.72628390 0.00000000
5 H5 -1.48966660 -1.48969090 0.00000000
6 H6 1.48966660 -1.48969090 0.00000000
7 H7 -1.48966660 1.48969090 0.00000000
8 H8 1.48966660 1.48969090 0.00000000
-----------------------------------------------------
Nuclear repulsion energy = 98.62279528
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 24
Number of electrons in active shells 4
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 12
Number of active orbitals 4
Number of secondary orbitals 8
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 12
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Secondary orbitals 8
Deleted orbitals 0
Number of basis functions 24
--
++ CI expansion specifications:
----------------------------
Number of CSFs 20
Number of determinants 21
Number of root(s) required 1
Root chosen for geometry opt. 1
CI root used 1
highest root included in the CI 1
max. size of the explicit Hamiltonian 20
--
++ Optimization specifications:
----------------------------
RASSCF algorithm: Conventional
Maximum number of macro iterations 200
Maximum number of SX iterations 100
Threshold for RASSCF energy 0.100E-07
Threshold for max MO rotation 0.100E+00
Threshold for max BLB element 0.100E-03
Level shift parameter 0.500E+00
Make Quasi-Newton update
--
The MO-coefficients are taken from the file:
start_orbitals.RasOrb
Title: RASSCF average (pseudo-natural) orbitals
Total molecular charge 0.00
************************************************************************************************************************
* *
* Wave function control section *
* *
************************************************************************************************************************
RASSCF iterations: Energy and convergence statistics
----------------------------------------------------
Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Walltime
iter iter root energy change param element value shift minimum type update hh:mm:ss
Nr of preliminary CI iterations: 1
1 1 2 1 -151.84232729 0.00E+00 -0.12E-06 7 20 1 0.36E-06 0.05 0.00 SX NO 0:00:00
2 1 2 1 -151.84232729 -0.26E-12 0.29E-07 7 20 1 0.87E-07 0.05 0.00 SX NO 0:00:00
3 1 1 1 -151.84232729 -0.37E-12 0.00E+00 7 20 1 0.25E-07 0.05 0.00 SX NO 0:00:00
4 1 1 1 -151.84232729 -0.57E-13 0.00E+00 7 20 1 0.26E-07 0.05 0.00 SX NO 0:00:00
Convergence after 4 iterations
5 1 1 1 -151.84232729 0.11E-12 0.00E+00 7 20 1 0.26E-07 0.05 0.00 SX NO 0:00:00
************************************************************************************************************************
Wave function printout:
occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
************************************************************************************************************************
Note: transformation to natural orbitals
has been made, which may change the order of the CSFs.
printout of CI-coefficients larger than 0.05 for root 1
energy= -151.842327
conf/sym 1111 Coeff Weight
1 2200 -0.66746 0.44551
6 2020 0.66745 0.44549
10 udud 0.26139 0.06833
14 0202 0.09460 0.00895
15 uudd -0.15091 0.02278
20 0022 -0.09460 0.00895
Natural orbitals and occupation numbers for root 1
sym 1: 1.873101 1.000011 0.999989 0.126899
************************************************************************************************************************
* *
* Final results *
* *
************************************************************************************************************************
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 24
Number of electrons in active shells 4
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 12
Number of active orbitals 4
Number of secondary orbitals 8
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 12
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Secondary orbitals 8
Deleted orbitals 0
Number of basis functions 24
--
++ CI expansion specifications:
----------------------------
Number of CSFs 20
Number of determinants 21
Number of root(s) required 1
CI root used 1
highest root included in the CI 1
Root passed to geometry opt. 1
--
++ Final optimization conditions:
------------------------------
Average CI energy -151.84232729
RASSCF energy for state 1 -151.84232729
Super-CI energy 0.00000000
RASSCF energy change 0.00000000
Max change in MO coefficients 0.000E+00
Max non-diagonal density matrix element 0.000E+00
Maximum BLB matrix element 0.258E-07
(orbital pair 7, 20 in symmetry 1)
Norm of electronic gradient 0.535E-07
--
Final state energy(ies):
------------------------
:: RASSCF root number 1 Total energy: -151.84232729
++ Molecular orbitals:
-------------------
Pseudonatural active orbitals and approximate occupation numbers
Molecular orbitals for symmetry species 1: a
Orbital 1 2 3 4 5 6 7 8 9 10
Energy -11.0082 -11.0082 -11.0081 -11.0081 -1.0864 -0.8043 -0.8043 -0.6485 -0.6403 -0.4699
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 C1 1s -0.4961 -0.4961 -0.4966 -0.4958 0.1249 0.1142 -0.1142 0.0831 0.0225 -0.0000
2 C1 2s -0.0172 -0.0172 -0.0113 -0.0240 -0.3091 -0.3470 0.3470 -0.2595 -0.0924 0.0000
3 C1 2px 0.0015 -0.0032 0.0012 -0.0028 -0.0800 -0.0677 -0.1196 0.1340 0.2000 -0.2926
4 C1 2py -0.0032 0.0015 0.0012 -0.0028 -0.0800 0.1196 0.0677 0.1340 0.2000 0.2926
5 C1 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 C2 1s -0.4961 0.4961 -0.4966 0.4958 0.1249 0.1142 0.1142 -0.0831 0.0225 -0.0000
7 C2 2s -0.0172 0.0172 -0.0113 0.0240 -0.3091 -0.3470 -0.3470 0.2595 -0.0924 0.0000
8 C2 2px -0.0015 -0.0032 -0.0012 -0.0028 0.0800 0.0677 -0.1196 0.1340 -0.2000 0.2926
9 C2 2py -0.0032 -0.0015 0.0012 0.0028 -0.0800 0.1196 -0.0677 -0.1340 0.2000 0.2926
10 C2 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 C3 1s 0.4961 -0.4961 -0.4966 0.4958 0.1249 -0.1142 -0.1142 -0.0831 0.0225 -0.0000
12 C3 2s 0.0172 -0.0172 -0.0113 0.0240 -0.3091 0.3470 0.3470 0.2595 -0.0924 0.0000
13 C3 2px -0.0015 -0.0032 0.0012 0.0028 -0.0800 0.0677 -0.1196 -0.1340 0.2000 -0.2926
14 C3 2py -0.0032 -0.0015 -0.0012 -0.0028 0.0800 0.1196 -0.0677 0.1340 -0.2000 -0.2926
15 C3 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
16 C4 1s 0.4961 0.4961 -0.4966 -0.4958 0.1249 -0.1142 0.1142 0.0831 0.0225 -0.0000
17 C4 2s 0.0172 0.0172 -0.0113 -0.0240 -0.3091 0.3470 -0.3470 -0.2595 -0.0924 0.0000
18 C4 2px 0.0015 -0.0032 -0.0012 0.0028 0.0800 -0.0677 -0.1196 -0.1340 -0.2000 0.2926
19 C4 2py -0.0032 0.0015 -0.0012 0.0028 0.0800 0.1196 0.0677 -0.1340 -0.2000 -0.2926
20 C4 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
21 H5 1s 0.0031 0.0031 0.0032 0.0033 -0.0538 -0.1501 0.1501 -0.2584 -0.2339 0.0000
22 H6 1s 0.0031 -0.0031 0.0032 -0.0033 -0.0538 -0.1501 -0.1501 0.2584 -0.2339 0.0000
23 H7 1s -0.0031 0.0031 0.0032 -0.0033 -0.0538 0.1501 0.1501 0.2584 -0.2339 0.0000
24 H8 1s -0.0031 -0.0031 0.0032 0.0033 -0.0538 0.1501 -0.1501 -0.2584 -0.2339 0.0000
Orbital 11 12 13 14 15 16
Energy -0.4448 -0.4448 -0.3869 0.0000 0.0000 0.0000
Occ. No. 2.0000 2.0000 1.8731 1.0000 1.0000 0.1269
1 C1 1s -0.0311 0.0311 0.0000 0.0000 0.0000 0.0000
2 C1 2s 0.1260 -0.1260 0.0000 0.0000 0.0000 0.0000
3 C1 2px 0.0489 -0.3638 0.0000 0.0000 0.0000 0.0000
4 C1 2py 0.3638 -0.0489 0.0000 0.0000 0.0000 0.0000
5 C1 2pz 0.0000 0.0000 -0.4159 -0.5152 0.5152 -0.6103
6 C2 1s 0.0311 0.0311 0.0000 0.0000 0.0000 0.0000
7 C2 2s -0.1260 -0.1260 0.0000 0.0000 0.0000 0.0000
8 C2 2px 0.0489 0.3638 0.0000 0.0000 0.0000 0.0000
9 C2 2py -0.3638 -0.0489 0.0000 0.0000 0.0000 0.0000
10 C2 2pz 0.0000 0.0000 -0.4159 -0.5152 -0.5152 0.6103
11 C3 1s -0.0311 -0.0311 0.0000 0.0000 0.0000 0.0000
12 C3 2s 0.1260 0.1260 0.0000 0.0000 0.0000 0.0000
13 C3 2px 0.0489 0.3638 0.0000 0.0000 0.0000 0.0000
14 C3 2py -0.3638 -0.0489 0.0000 0.0000 0.0000 0.0000
15 C3 2pz 0.0000 0.0000 -0.4159 0.5152 0.5152 0.6103
16 C4 1s 0.0311 -0.0311 0.0000 0.0000 0.0000 0.0000
17 C4 2s -0.1260 0.1260 0.0000 0.0000 0.0000 0.0000
18 C4 2px 0.0489 -0.3638 0.0000 0.0000 0.0000 0.0000
19 C4 2py 0.3638 -0.0489 0.0000 0.0000 0.0000 0.0000
20 C4 2pz 0.0000 0.0000 -0.4159 0.5152 -0.5152 -0.6103
21 H5 1s -0.2454 0.2454 0.0000 0.0000 0.0000 0.0000
22 H6 1s 0.2454 0.2454 0.0000 0.0000 0.0000 0.0000
23 H7 1s -0.2454 -0.2454 0.0000 0.0000 0.0000 0.0000
24 H8 1s 0.2454 -0.2454 0.0000 0.0000 0.0000 0.0000
--
Von Neumann Entropy (Root 1) = 1.34099
Mulliken population analysis for root number: 1
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
C1 C2 C3 C4 H5 H6 H7 H8
1s 1.9931 1.9931 1.9931 1.9931 0.9367 0.9367 0.9367 0.9367
2s 1.1795 1.1795 1.1795 1.1795 0.0000 0.0000 0.0000 0.0000
2px 0.9454 0.9454 0.9454 0.9454 0.0000 0.0000 0.0000 0.0000
2pz 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
2py 0.9454 0.9454 0.9454 0.9454 0.0000 0.0000 0.0000 0.0000
Total 6.0633 6.0633 6.0633 6.0633 0.9367 0.9367 0.9367 0.9367
N-E -0.0633 -0.0633 -0.0633 -0.0633 0.0633 0.0633 0.0633 0.0633
Total electronic charge= 28.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 1
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 4.0071E-13 Y= 2.1130E-12 Z= 0.0000E+00 Total= 2.1507E-12
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
XX= -2.0925E+01 XY= 2.5087E-13 XZ= 0.0000E+00 YY= -2.0925E+01
YZ= 0.0000E+00 ZZ= -2.3239E+01
In traceless form (Debye*Ang)
XX= 1.1570E+00 XY= 3.7631E-13 XZ= 0.0000E+00 YY= 1.1572E+00
YZ= 0.0000E+00 ZZ= -2.3141E+00
--
Input file to MOLDEN was generated!
Average orbitals are written to the RASORB file
Natural orbitals for root 1 are written to the RASORB.1 file
Spin density orbitals for root 1 are written to the SPDORB.1 file
--- Stop Module: rasscf at Thu Dec 28 10:37:23 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:23 2023 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 40 GB of memory, 1 thread
pid: 13305
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: slapaf at Thu Dec 28 10:37:23 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:23 2023 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 40 GB of memory, 1 thread
pid: 13314
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Threshold for contributions to the gradient: 0.100E-06
********************************************
* Symmetry Adapted Cartesian Displacements *
********************************************
Irreducible representation : a
Basis function(s) of irrep: x, y, xy, Rz, z, xz, Ry, yz, Rx, I
Basis Label Type Center Phase
1 C1 x 1 1
2 C1 y 1 1
3 C1 z 1 1
4 C2 x 2 1
5 C2 y 2 1
6 C2 z 2 1
7 C3 x 3 1
8 C3 y 3 1
9 C3 z 3 1
10 C4 x 4 1
11 C4 y 4 1
12 C4 z 4 1
13 H5 x 5 1
14 H5 y 5 1
15 H5 z 5 1
16 H6 x 6 1
17 H6 y 6 1
18 H6 z 6 1
19 H7 x 7 1
20 H7 y 7 1
21 H7 z 7 1
22 H8 x 8 1
23 H8 y 8 1
24 H8 z 8 1
No automatic utilization of translational and rotational invariance of the energy is employed.
Conventional ERI gradients!
Wavefunction type: CASSCF
**************************************************
* *
* Molecular gradients *
* *
**************************************************
Irreducible representation: a
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
C1 6.30818997748861E-06 9.22039189621415E-06 0.00000000000000E+00
C2 -6.30819004410199E-06 9.22039188999690E-06 0.00000000000000E+00
C3 6.30819026969931E-06 -9.22039185446977E-06 0.00000000000000E+00
C4 -6.30819024483031E-06 -9.22039194328761E-06 0.00000000000000E+00
H5 -2.26355452603855E-07 -2.70941490310150E-06 0.00000000000000E+00
H6 2.26355439281178E-07 -2.70941489288745E-06 0.00000000000000E+00
H7 -2.26355482801921E-07 2.70941492219734E-06 0.00000000000000E+00
H8 2.26355481025564E-07 2.70941490798648E-06 0.00000000000000E+00
------------------------------------------------------------------------------------------
--- Stop Module: alaska at Thu Dec 28 10:37:24 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:24 2023 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 40 GB of memory, 1 thread
pid: 13317
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Slapaf input parameters:
------------------------
Maximum number of iterations: 500
Convergence test a la Schlegel.
Convergence criterion on gradient/para.<=: 3.0E-04
Convergence criterion on step/parameter<=: 3.0E-04
Convergence criterion on energy change <=: 0.0E+00
Parameters for step-restricted optimization
Maximum step length (initial seed): 1.50E-02
-RFO activated with parameters:
Maximum number of data points used in RFO: 5
-Constrained optimization.
IRC forward search
Maximum number of points: 2000
Stop when energy increases
MEP optimization algorithm: Gonzalez-Schlegel
Type of constraint: Hyperplane
-Optimization for minimum.
Optimization method: RS-RFO.
-Initial Hessian guessed by Hessian Model Function (HMF).
HMF augmented with weak interactions.
-Hessian update method: Broyden-Fletcher-Goldfarb-Shanno
Maximum number of points in Hessian update: 5
-Relaxation will be done on non-redundant internal coordinates, based on
force constant weighted redundant internal coordinates.
--
******************************************
* Statistics of the internal coordinates *
******************************************
Translations and Rotations: 0
Bonds : 8
Angles : 16
Torsions : 16
Out-of-plane angles : 0
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.00000000 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.000000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84232729 0.00000000 0.001100 0.001100 nrc017 -0.009519* nrc017 -151.84233140 RS-RFO None 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 6.0505E-03 1.2000E-03 No + 5.5025E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 8.1871E-03 1.8000E-03 No + 1.1004E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.361009 -1.384301 0.000486
C2 1.362019 -1.381594 0.000691
C3 -1.361036 1.383979 0.000992
C4 1.361676 1.382928 0.001234
H5 -2.811189 -2.818908 0.000856
H6 2.810729 -2.820575 -0.001207
H7 -2.809805 2.819087 -0.000692
H8 2.810138 2.819369 0.002197
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.720215 -0.732540 0.000257
C2 0.720749 -0.731108 0.000366
C3 -0.720229 0.732370 0.000525
C4 0.720568 0.731814 0.000653
H5 -1.487617 -1.491702 0.000453
H6 1.487374 -1.492584 -0.000639
H7 -1.486885 1.491797 -0.000366
H8 1.487061 1.491946 0.001163
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 C1 2 C2 3 C3 4 C4 5 H5
1 C1 0.000000
2 C2 2.723029 0.000000
3 C3 2.768280 3.881162 0.000000
4 C4 3.882084 2.764522 2.722712 0.000000
5 H5 2.039882 4.413789 4.446032 5.921843 0.000000
6 H6 4.412061 2.041918 5.922997 4.446257 5.621918
7 H7 4.446063 5.920290 2.039233 4.411781 5.637995
8 H8 5.921935 4.443550 4.411239 2.039952 7.961751
6 H6 7 H7 8 H8
6 H6 0.000000
7 H7 7.962172 0.000000
8 H8 5.639945 5.619943 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 C1 2 C2 3 C3 4 C4 5 H5
1 C1 0.000000
2 C2 1.440965 0.000000
3 C3 1.464911 2.053823 0.000000
4 C4 2.054310 1.462922 1.440797 0.000000
5 H5 1.079459 2.335676 2.352739 3.133704 0.000000
6 H6 2.334762 1.080537 3.134315 2.352858 2.974991
7 H7 2.352755 3.132883 1.079116 2.334614 2.983498
8 H8 3.133753 2.351426 2.334327 1.079496 4.213177
6 H6 7 H7 8 H8
6 H6 0.000000
7 H7 4.213400 0.000000
8 H8 2.984530 2.973946 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 C2 1 C1 3 C3 89.94
2 C2 1 C1 5 H5 135.37
3 C3 1 C1 5 H5 134.69
1 C1 2 C2 4 C4 90.05
1 C1 2 C2 6 H6 135.14
4 C4 2 C2 6 H6 134.81
1 C1 3 C3 4 C4 89.98
1 C1 3 C3 7 H7 134.73
4 C4 3 C3 7 H7 135.29
2 C2 4 C4 3 C3 90.03
2 C2 4 C4 8 H8 134.75
3 C3 4 C4 8 H8 135.22
***************************************************************
* Valence Dihedral Angles / Degree *
***************************************************************
Atom centers Phi1 Phi2 Theta
3 C3 1 C1 2 C2 4 C4 89.94 90.05 0.00
3 C3 1 C1 2 C2 6 H6 89.94 135.14 -179.93
5 H5 1 C1 2 C2 6 H6 135.37 135.14 0.10
2 C2 1 C1 3 C3 4 C4 89.94 89.98 -0.00
2 C2 1 C1 3 C3 7 H7 89.94 134.73 179.93
5 H5 1 C1 3 C3 7 H7 134.69 134.73 -0.10
4 C4 2 C2 1 C1 5 H5 90.05 135.37 -179.97
1 C1 2 C2 4 C4 3 C3 90.05 90.03 -0.00
1 C1 2 C2 4 C4 8 H8 90.05 134.75 179.98
6 H6 2 C2 4 C4 8 H8 134.81 134.75 -0.09
4 C4 3 C3 1 C1 5 H5 89.98 134.69 179.97
1 C1 3 C3 4 C4 2 C2 89.98 90.03 0.00
1 C1 3 C3 4 C4 8 H8 89.98 135.22 -179.98
7 H7 3 C3 4 C4 8 H8 135.29 135.22 0.10
3 C3 4 C4 2 C2 6 H6 90.03 134.81 179.93
2 C2 4 C4 3 C3 7 H7 90.03 135.29 -179.93
--
--- Stop Module: slapaf at Thu Dec 28 10:37:24 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:24 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:25 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:25 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:25 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:25 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:25 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:25 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:25 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:25 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01488490 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.014885 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84232729 0.00000000 0.001100 0.001100 nrc017 -0.009519* nrc017 -151.84233140 RS-RFO None 0
2 -151.84263419 -0.00030690 0.001423 0.001170 nrc015 0.003005 nrc003 -151.84263681 RS-RFO BFGS 0(1)
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.4099E-03 1.2000E-03 No + 3.4510E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 2.1223E-03 1.8000E-03 No + 1.1696E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.361108 -1.383615 -0.000225
C2 1.361727 -1.383086 0.000950
C3 -1.361219 1.383695 0.001291
C4 1.361490 1.382963 0.000543
H5 -2.810722 -2.819191 -0.000320
H6 2.810883 -2.819177 0.000366
H7 -2.810457 2.819685 0.000901
H8 2.810929 2.818713 0.001050
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.720267 -0.732178 -0.000119
C2 0.720595 -0.731898 0.000503
C3 -0.720326 0.732220 0.000683
C4 0.720470 0.731833 0.000288
H5 -1.487370 -1.491852 -0.000169
H6 1.487455 -1.491844 0.000194
H7 -1.487230 1.492113 0.000477
H8 1.487479 1.491599 0.000555
--
--- Stop Module: slapaf at Thu Dec 28 10:37:25 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:25 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:26 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:26 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:27 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:27 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:27 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:27 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:27 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:27 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500019 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84232729 0.00000000 0.001100 0.001100 nrc017 -0.009519* nrc017 -151.84233140 RS-RFO None 0
2 -151.84263419 -0.00030690 0.001423 0.001170 nrc015 0.003005 nrc003 -151.84263681 RS-RFO BFGS 0(1)
3 -151.84264185 -0.00000765 0.000335 0.000254 nrc014 -0.002963 nrc018 -151.84264219 RS-RFO BFGS 0(1)
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.5971E-03 1.2000E-03 No + 8.6451E-05 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 1.8630E-03 1.8000E-03 No + 2.5366E-04 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.361553 -1.383347 0.000823
C2 1.361233 -1.383407 -0.000782
C3 -1.361349 1.383374 -0.000799
C4 1.361426 1.383279 0.000787
H5 -2.811000 -2.819181 0.001604
H6 2.810692 -2.818866 -0.001736
H7 -2.810755 2.819335 -0.001843
H8 2.811088 2.818874 0.001472
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.720503 -0.732036 0.000435
C2 0.720333 -0.732067 -0.000414
C3 -0.720395 0.732050 -0.000423
C4 0.720435 0.732000 0.000416
H5 -1.487517 -1.491846 0.000849
H6 1.487354 -1.491679 -0.000919
H7 -1.487387 1.491928 -0.000975
H8 1.487564 1.491684 0.000779
--
--- Stop Module: slapaf at Thu Dec 28 10:37:27 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:27 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:28 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:28 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:28 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:28 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:29 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:29 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:29 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:29 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500003 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84232729 0.00000000 0.001100 0.001100 nrc017 -0.009519* nrc017 -151.84233140 RS-RFO None 0
2 -151.84263419 -0.00030690 0.001423 0.001170 nrc015 0.003005 nrc003 -151.84263681 RS-RFO BFGS 0(1)
3 -151.84264185 -0.00000765 0.000335 0.000254 nrc014 -0.002963 nrc018 -151.84264219 RS-RFO BFGS 0(1)
4 -151.84264186 -0.00000001 0.000196 0.000130 nrc001 0.002534 nrc018 -151.84264206 RS-RFO BFGS 0(1)
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.2176E-03 1.2000E-03 No + 4.8958E-05 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 1.5313E-03 1.8000E-03 Yes + 1.2958E-04 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.361416 -1.383367 -0.000025
C2 1.361360 -1.383270 0.000019
C3 -1.361336 1.383333 0.000026
C4 1.361437 1.383419 -0.000018
H5 -2.810838 -2.819177 0.000068
H6 2.810891 -2.818950 -0.000246
H7 -2.810798 2.819080 -0.000298
H8 2.810928 2.819154 0.000026
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.720430 -0.732046 -0.000013
C2 0.720400 -0.731995 0.000010
C3 -0.720388 0.732029 0.000014
C4 0.720442 0.732074 -0.000009
H5 -1.487431 -1.491844 0.000036
H6 1.487459 -1.491724 -0.000130
H7 -1.487410 1.491793 -0.000158
H8 1.487479 1.491832 0.000014
--
--- Stop Module: slapaf at Thu Dec 28 10:37:29 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:29 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:30 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:30 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:30 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:30 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:30 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:30 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:30 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:30 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500000 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84232729 0.00000000 0.001100 0.001100 nrc017 -0.009519* nrc017 -151.84233140 RS-RFO None 0
2 -151.84263419 -0.00030690 0.001423 0.001170 nrc015 0.003005 nrc003 -151.84263681 RS-RFO BFGS 0(1)
3 -151.84264185 -0.00000765 0.000335 0.000254 nrc014 -0.002963 nrc018 -151.84264219 RS-RFO BFGS 0(1)
4 -151.84264186 -0.00000001 0.000196 0.000130 nrc001 0.002534 nrc018 -151.84264206 RS-RFO BFGS 0(1)
5 -151.84264207 -0.00000021 0.000059 0.000056 nrc005 0.000231 nrc009 -151.84264208 RS-RFO BFGS 0(1)
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.3302E-04 1.2000E-03 Yes + 1.6262E-05 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 1.9802E-04 1.8000E-03 Yes + 5.5778E-05 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Geometry is converged in 5 iterations to a Constrained Minimum Structure
*****************************************************************************************************************
*****************************************************************************************************************
++ IRC/Minimum Energy Path Information
Last IRC/MEP step (in weighted coordinates / sqrt(total weight))
--------------------------------------------------------
Residual gradient size: 0.005707 hartree/bohr
Angle with constraint surface: 0.000000 degrees
Path angle: 0.000000 degrees
Path length: 0.015001 bohr
Cumul.
Point Length (bohr) Energy
---------------------------------
0 0.000000 -151.84232729
1 0.015001 -151.84264207
--
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.340326 -1.405910 0.000839
C2 1.340008 -1.405219 0.000240
C3 -1.337418 1.405340 -0.000450
C4 1.339384 1.405507 0.000876
H5 -2.802062 -2.827966 0.003090
H6 2.799926 -2.824970 -0.000432
H7 -2.800201 2.826615 -0.001508
H8 2.804199 2.825441 -0.000644
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.709270 -0.743975 0.000444
C2 0.709102 -0.743610 0.000127
C3 -0.707731 0.743674 -0.000238
C4 0.708771 0.743762 0.000464
H5 -1.482787 -1.496495 0.001635
H6 1.481657 -1.494910 -0.000229
H7 -1.481803 1.495780 -0.000798
H8 1.483918 1.495159 -0.000341
--
--- Stop Module: slapaf at Thu Dec 28 10:37:31 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.mep.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:31 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:31 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:31 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:32 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:32 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:32 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:32 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:32 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:32 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01522683 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015227 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84478407 -0.00214200 0.002760 0.001766 nrc015 0.003279 nrc013 -151.84479310 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.9301E-03 1.2000E-03 No + 6.5065E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 5.4132E-03 1.8000E-03 No + 1.7656E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.338646 -1.404445 0.000377
C2 1.340120 -1.405422 0.000148
C3 -1.338544 1.405361 -0.000629
C4 1.338965 1.404181 -0.000498
H5 -2.800751 -2.827513 0.001708
H6 2.801282 -2.829747 0.001688
H7 -2.799999 2.829117 0.000744
H8 2.801085 2.827307 -0.001529
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.708381 -0.743200 0.000200
C2 0.709161 -0.743717 0.000078
C3 -0.708327 0.743685 -0.000333
C4 0.708550 0.743061 -0.000263
H5 -1.482094 -1.496255 0.000904
H6 1.482374 -1.497438 0.000893
H7 -1.481696 1.497104 0.000394
H8 1.482270 1.496146 -0.000809
--
--- Stop Module: slapaf at Thu Dec 28 10:37:32 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:32 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:33 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:33 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:34 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:34 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:34 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:34 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:34 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:34 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01499991 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84478407 -0.00214200 0.002760 0.001766 nrc015 0.003279 nrc013 -151.84479310 RS-RFO BFGS 0
2 -151.84477273 0.00001134 0.000637 -0.000376 nrc011 -0.002573 nrc017 -151.84477370 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.5605E-03 1.2000E-03 No + 1.5010E-04 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 2.1967E-03 1.8000E-03 No + 3.7584E-04 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.339190 -1.404708 0.000119
C2 1.339050 -1.405034 -0.000475
C3 -1.338980 1.404713 -0.000554
C4 1.339118 1.404668 -0.000206
H5 -2.799886 -2.829589 0.000306
H6 2.799487 -2.830215 0.001770
H7 -2.799323 2.829940 0.002261
H8 2.799489 2.829790 -0.000506
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.708669 -0.743339 0.000063
C2 0.708595 -0.743512 -0.000251
C3 -0.708558 0.743342 -0.000293
C4 0.708631 0.743318 -0.000109
H5 -1.481636 -1.497354 0.000162
H6 1.481425 -1.497685 0.000937
H7 -1.481338 1.497540 0.001196
H8 1.481426 1.497460 -0.000268
--
--- Stop Module: slapaf at Thu Dec 28 10:37:34 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:34 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:35 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:35 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:35 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:35 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:35 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:35 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:36 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:36 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01499994 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84478407 -0.00214200 0.002760 0.001766 nrc015 0.003279 nrc013 -151.84479310 RS-RFO BFGS 0
2 -151.84477273 0.00001134 0.000637 -0.000376 nrc011 -0.002573 nrc017 -151.84477370 RS-RFO BFGS 0
3 -151.84477363 -0.00000091 0.000201 -0.000120 nrc017 0.000350 nrc014 -151.84477369 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.6005E-04 1.2000E-03 Yes + 4.8732E-05 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 3.8422E-04 1.8000E-03 Yes + 1.2034E-04 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Geometry is converged in 3 iterations to a Constrained Minimum Structure
*****************************************************************************************************************
*****************************************************************************************************************
++ IRC/Minimum Energy Path Information
Last IRC/MEP step (in weighted coordinates / sqrt(total weight))
--------------------------------------------------------
Residual gradient size: 0.012661 hartree/bohr
Angle with constraint surface: 0.678704 degrees
Path angle: 5.233844 degrees
Path length: 0.030032 bohr
Cumul.
Point Length (bohr) Energy
---------------------------------
0 0.000000 -151.84232729
1 0.015001 -151.84264207
2 0.045034 -151.84477363
--
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.316856 -1.426770 0.001511
C2 1.315227 -1.427297 -0.000928
C3 -1.316226 1.426414 -0.001719
C4 1.317128 1.425345 0.000941
H5 -2.786901 -2.840252 0.000009
H6 2.787967 -2.843845 0.005794
H7 -2.786643 2.843970 0.009260
H8 2.787271 2.843259 0.000538
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.696850 -0.755014 0.000799
C2 0.695988 -0.755293 -0.000491
C3 -0.696517 0.754826 -0.000910
C4 0.696994 0.754260 0.000498
H5 -1.474764 -1.502996 0.000005
H6 1.475329 -1.504898 0.003066
H7 -1.474628 1.504964 0.004900
H8 1.474960 1.504588 0.000284
--
--- Stop Module: slapaf at Thu Dec 28 10:37:36 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.mep.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:36 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:37 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:37 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:37 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:37 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:37 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:37 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:37 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:37 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01556113 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015561 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84752269 -0.00274906 0.002712 -0.002041 nrc017 -0.014509* nrc008 -151.84753467 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 4.8950E-03 1.2000E-03 No + 6.3923E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 7.0981E-03 1.8000E-03 No + 2.0408E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.318002 -1.426749 0.003445
C2 1.316908 -1.426905 0.004014
C3 -1.317049 1.427201 0.004879
C4 1.318119 1.426596 0.003193
H5 -2.786789 -2.843471 -0.001118
H6 2.785884 -2.843463 -0.000339
H7 -2.785606 2.844600 0.002233
H8 2.787504 2.843015 -0.000902
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.697457 -0.755003 0.001823
C2 0.696878 -0.755086 0.002124
C3 -0.696953 0.755242 0.002582
C4 0.697518 0.754922 0.001690
H5 -1.474705 -1.504700 -0.000592
H6 1.474227 -1.504696 -0.000179
H7 -1.474079 1.505297 0.001182
H8 1.475083 1.504459 -0.000477
--
--- Stop Module: slapaf at Thu Dec 28 10:37:38 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:38 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:38 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:38 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:39 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:39 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:39 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:39 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:39 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:39 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500088 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015001 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84752269 -0.00274906 0.002712 -0.002041 nrc017 -0.014509* nrc008 -151.84753467 RS-RFO BFGS 0
2 -151.84749285 0.00002984 0.000287 -0.000147 nrc015 -0.014856* nrc008 -151.84749521 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 5.2776E-03 1.2000E-03 No + 6.7599E-05 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 9.4454E-03 1.8000E-03 No + 1.4713E-04 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.317641 -1.427115 0.002064
C2 1.317497 -1.426511 0.003135
C3 -1.317542 1.427170 0.004605
C4 1.317713 1.427261 0.002273
H5 -2.785945 -2.844856 -0.001113
H6 2.786236 -2.843384 -0.011551
H7 -2.786117 2.844061 -0.011813
H8 2.786662 2.843827 -0.000831
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.697265 -0.755196 0.001092
C2 0.697189 -0.754877 0.001659
C3 -0.697213 0.755226 0.002437
C4 0.697304 0.755274 0.001203
H5 -1.474259 -1.505433 -0.000589
H6 1.474412 -1.504654 -0.006113
H7 -1.474350 1.505012 -0.006251
H8 1.474638 1.504888 -0.000440
--
--- Stop Module: slapaf at Thu Dec 28 10:37:39 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:39 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:40 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:40 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:41 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:41 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:41 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:41 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:41 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:41 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500044 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84752269 -0.00274906 0.002712 -0.002041 nrc017 -0.014509* nrc008 -151.84753467 RS-RFO BFGS 0
2 -151.84749285 0.00002984 0.000287 -0.000147 nrc015 -0.014856* nrc008 -151.84749521 RS-RFO BFGS 0
3 -151.84749527 -0.00000242 0.000249 0.000117 nrc004 -0.009390 nrc008 -151.84749589 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.7890E-03 1.2000E-03 No + 5.8782E-05 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 3.1238E-03 1.8000E-03 No + 1.1666E-04 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.317690 -1.427300 -0.002119
C2 1.317168 -1.426682 0.003704
C3 -1.317372 1.426861 0.004885
C4 1.317702 1.426940 -0.001683
H5 -2.786025 -2.844651 -0.004384
H6 2.786157 -2.843601 -0.012180
H7 -2.786115 2.843802 -0.015043
H8 2.786863 2.843646 -0.004771
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.697292 -0.755295 -0.001121
C2 0.697016 -0.754968 0.001960
C3 -0.697123 0.755062 0.002585
C4 0.697298 0.755104 -0.000891
H5 -1.474301 -1.505325 -0.002320
H6 1.474371 -1.504769 -0.006446
H7 -1.474348 1.504875 -0.007960
H8 1.474744 1.504792 -0.002525
--
--- Stop Module: slapaf at Thu Dec 28 10:37:41 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:41 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:42 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:42 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:42 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:42 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:42 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:42 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:43 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:43 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500031 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84752269 -0.00274906 0.002712 -0.002041 nrc017 -0.014509* nrc008 -151.84753467 RS-RFO BFGS 0
2 -151.84749285 0.00002984 0.000287 -0.000147 nrc015 -0.014856* nrc008 -151.84749521 RS-RFO BFGS 0
3 -151.84749527 -0.00000242 0.000249 0.000117 nrc004 -0.009390 nrc008 -151.84749589 RS-RFO BFGS 0
4 -151.84749518 0.00000009 0.000255 -0.000160 nrc001 0.004356 nrc008 -151.84749557 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.1153E-03 1.2000E-03 Yes + 6.0200E-05 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 1.7471E-03 1.8000E-03 Yes + 1.6016E-04 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Geometry is converged in 4 iterations to a Constrained Minimum Structure
*****************************************************************************************************************
*****************************************************************************************************************
++ IRC/Minimum Energy Path Information
Last IRC/MEP step (in weighted coordinates / sqrt(total weight))
--------------------------------------------------------
Residual gradient size: 0.011032 hartree/bohr
Angle with constraint surface: 0.850566 degrees
Path angle: 20.962559 degrees
Path length: 0.030581 bohr
Cumul.
Point Length (bohr) Energy
---------------------------------
0 0.000000 -151.84232729
1 0.015001 -151.84264207
2 0.045034 -151.84477363
3 0.075614 -151.84749518
--
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.297561 -1.450502 -0.006188
C2 1.295219 -1.447737 0.009027
C3 -1.294857 1.449589 0.011680
C4 1.296903 1.449180 -0.003679
H5 -2.771825 -2.862354 -0.011145
H6 2.774562 -2.856977 -0.035878
H7 -2.771823 2.861252 -0.046361
H8 2.774494 2.857742 -0.013622
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.686640 -0.767573 -0.003274
C2 0.685400 -0.766109 0.004777
C3 -0.685209 0.767089 0.006181
C4 0.686292 0.766873 -0.001947
H5 -1.466787 -1.514692 -0.005898
H6 1.468235 -1.511847 -0.018986
H7 -1.466786 1.514109 -0.024533
H8 1.468199 1.512252 -0.007209
--
--- Stop Module: slapaf at Thu Dec 28 10:37:43 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.mep.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:43 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:44 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:44 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:44 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:44 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:44 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:44 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:44 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:44 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01545084 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015451 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84901649 -0.00152131 0.004553 -0.002604 nrc016 0.012571* nrc008 -151.84905835 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 7.3139E-03 1.2000E-03 No + 1.0732E-03 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 1.0513E-02 1.8000E-03 No + 2.6040E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.296633 -1.450048 -0.006238
C2 1.297716 -1.449935 0.002294
C3 -1.296638 1.450742 0.004024
C4 1.297179 1.449830 -0.004038
H5 -2.767099 -2.866011 -0.005291
H6 2.769165 -2.864190 -0.034741
H7 -2.767303 2.865718 -0.044683
H8 2.768724 2.864086 -0.007494
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.686149 -0.767332 -0.003301
C2 0.686722 -0.767272 0.001214
C3 -0.686151 0.767700 0.002129
C4 0.686437 0.767217 -0.002137
H5 -1.464285 -1.516628 -0.002800
H6 1.465379 -1.515664 -0.018384
H7 -1.464394 1.516473 -0.023645
H8 1.465146 1.515609 -0.003965
--
--- Stop Module: slapaf at Thu Dec 28 10:37:45 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:45 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:45 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:45 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:46 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:46 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:46 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:46 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:46 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:46 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500013 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84901649 -0.00152131 0.004553 -0.002604 nrc016 0.012571* nrc008 -151.84905835 RS-RFO BFGS 0
2 -151.84907142 -0.00005493 0.002164 0.001210 nrc015 0.014353* nrc013 -151.84909275 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 6.5034E-03 1.2000E-03 No + 5.1017E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 8.4769E-03 1.8000E-03 No + 1.2102E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.296688 -1.450812 -0.004279
C2 1.296874 -1.450868 -0.001919
C3 -1.296485 1.450565 -0.001336
C4 1.297039 1.450661 -0.003774
H5 -2.764261 -2.869604 0.003668
H6 2.764509 -2.869203 -0.028281
H7 -2.764001 2.868787 -0.037582
H8 2.764569 2.869623 -0.001073
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.686177 -0.767737 -0.002264
C2 0.686276 -0.767766 -0.001015
C3 -0.686070 0.767606 -0.000707
C4 0.686364 0.767657 -0.001997
H5 -1.462784 -1.518529 0.001941
H6 1.462915 -1.518317 -0.014966
H7 -1.462646 1.518097 -0.019887
H8 1.462947 1.518539 -0.000568
--
--- Stop Module: slapaf at Thu Dec 28 10:37:46 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:46 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:47 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:47 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:48 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:48 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:48 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:48 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:48 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:48 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500087 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015001 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84901649 -0.00152131 0.004553 -0.002604 nrc016 0.012571* nrc008 -151.84905835 RS-RFO BFGS 0
2 -151.84907142 -0.00005493 0.002164 0.001210 nrc015 0.014353* nrc013 -151.84909275 RS-RFO BFGS 0
3 -151.84910615 -0.00003473 0.001294 0.000844 nrc013 0.010265* nrc013 -151.84911546 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 4.0259E-03 1.2000E-03 No + 3.0508E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 5.5415E-03 1.8000E-03 No + 8.4384E-04 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.296248 -1.450879 -0.002318
C2 1.296738 -1.451331 -0.002638
C3 -1.296605 1.451089 -0.002242
C4 1.296357 1.451026 -0.001918
H5 -2.762632 -2.870876 0.009042
H6 2.763011 -2.871486 -0.020761
H7 -2.762923 2.871036 -0.028026
H8 2.762361 2.871477 0.004952
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.685945 -0.767772 -0.001227
C2 0.686204 -0.768012 -0.001396
C3 -0.686134 0.767883 -0.001187
C4 0.686002 0.767850 -0.001015
H5 -1.461922 -1.519202 0.004785
H6 1.462122 -1.519525 -0.010986
H7 -1.462076 1.519287 -0.014831
H8 1.461778 1.519520 0.002621
--
--- Stop Module: slapaf at Thu Dec 28 10:37:48 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:48 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:49 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:49 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:50 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:50 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:50 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:50 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:50 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:50 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500038 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84901649 -0.00152131 0.004553 -0.002604 nrc016 0.012571* nrc008 -151.84905835 RS-RFO BFGS 0
2 -151.84907142 -0.00005493 0.002164 0.001210 nrc015 0.014353* nrc013 -151.84909275 RS-RFO BFGS 0
3 -151.84910615 -0.00003473 0.001294 0.000844 nrc013 0.010265* nrc013 -151.84911546 RS-RFO BFGS 0
4 -151.84912228 -0.00001612 0.000921 0.000638 nrc013 0.006999* nrc013 -151.84912709 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.7048E-03 1.2000E-03 No + 2.1706E-04 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 4.2315E-03 1.8000E-03 No + 6.3804E-04 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.296281 -1.451208 -0.001059
C2 1.296419 -1.451513 -0.002735
C3 -1.296325 1.451324 -0.002419
C4 1.296278 1.451381 -0.000708
H5 -2.762227 -2.871735 0.012067
H6 2.762072 -2.872267 -0.014918
H7 -2.762059 2.871913 -0.020514
H8 2.761763 2.872317 0.008587
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.685962 -0.767946 -0.000561
C2 0.686035 -0.768108 -0.001447
C3 -0.685986 0.768007 -0.001280
C4 0.685961 0.768038 -0.000374
H5 -1.461708 -1.519657 0.006386
H6 1.461626 -1.519938 -0.007894
H7 -1.461619 1.519751 -0.010855
H8 1.461462 1.519965 0.004544
--
--- Stop Module: slapaf at Thu Dec 28 10:37:50 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:50 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:51 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
--- Module seward spent 1 second ---
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:51 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:52 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:52 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:52 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:52 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:52 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:52 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500018 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84901649 -0.00152131 0.004553 -0.002604 nrc016 0.012571* nrc008 -151.84905835 RS-RFO BFGS 0
2 -151.84907142 -0.00005493 0.002164 0.001210 nrc015 0.014353* nrc013 -151.84909275 RS-RFO BFGS 0
3 -151.84910615 -0.00003473 0.001294 0.000844 nrc013 0.010265* nrc013 -151.84911546 RS-RFO BFGS 0
4 -151.84912228 -0.00001612 0.000921 0.000638 nrc013 0.006999* nrc013 -151.84912709 RS-RFO BFGS 0
5 -151.84913094 -0.00000866 0.000732 0.000483 nrc013 0.010010* nrc008 -151.84913635 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 3.7327E-03 1.2000E-03 No + 1.7251E-04 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 6.3882E-03 1.8000E-03 No + 4.8279E-04 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.295972 -1.451537 -0.001182
C2 1.296245 -1.451883 -0.004006
C3 -1.296173 1.451698 -0.004266
C4 1.295923 1.451650 -0.001097
H5 -2.761576 -2.872360 0.013153
H6 2.761553 -2.873117 -0.007781
H7 -2.761557 2.872810 -0.011811
H8 2.761098 2.872946 0.010352
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.685799 -0.768120 -0.000626
C2 0.685943 -0.768303 -0.002120
C3 -0.685905 0.768205 -0.002258
C4 0.685773 0.768180 -0.000581
H5 -1.461363 -1.519988 0.006960
H6 1.461351 -1.520388 -0.004118
H7 -1.461353 1.520225 -0.006250
H8 1.461110 1.520298 0.005478
--
--- Stop Module: slapaf at Thu Dec 28 10:37:52 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:52 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:53 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:53 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:54 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:54 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:54 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:54 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:54 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:54 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500029 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84901649 -0.00152131 0.004553 -0.002604 nrc016 0.012571* nrc008 -151.84905835 RS-RFO BFGS 0
2 -151.84907142 -0.00005493 0.002164 0.001210 nrc015 0.014353* nrc013 -151.84909275 RS-RFO BFGS 0
3 -151.84910615 -0.00003473 0.001294 0.000844 nrc013 0.010265* nrc013 -151.84911546 RS-RFO BFGS 0
4 -151.84912228 -0.00001612 0.000921 0.000638 nrc013 0.006999* nrc013 -151.84912709 RS-RFO BFGS 0
5 -151.84913094 -0.00000866 0.000732 0.000483 nrc013 0.010010* nrc008 -151.84913635 RS-RFO BFGS 0
6 -151.84914019 -0.00000925 0.000515 0.000359 nrc013 0.015582* nrc008 -151.84914553 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 4.8907E-03 1.2000E-03 No + 1.2137E-04 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 8.7198E-03 1.8000E-03 No + 3.5909E-04 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.295753 -1.452000 -0.000526
C2 1.295853 -1.452237 -0.004869
C3 -1.295786 1.452106 -0.006010
C4 1.295713 1.452116 -0.000979
H5 -2.761186 -2.873045 0.012279
H6 2.760952 -2.873664 0.001671
H7 -2.760959 2.873437 0.000001
H8 2.760741 2.873581 0.010656
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.685683 -0.768365 -0.000279
C2 0.685736 -0.768491 -0.002576
C3 -0.685700 0.768422 -0.003180
C4 0.685662 0.768427 -0.000518
H5 -1.461156 -1.520350 0.006498
H6 1.461033 -1.520677 0.000884
H7 -1.461037 1.520557 0.000000
H8 1.460921 1.520633 0.005639
--
--- Stop Module: slapaf at Thu Dec 28 10:37:54 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:54 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:55 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:55 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:56 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:56 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:56 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:56 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:56 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:56 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500048 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84901649 -0.00152131 0.004553 -0.002604 nrc016 0.012571* nrc008 -151.84905835 RS-RFO BFGS 0
2 -151.84907142 -0.00005493 0.002164 0.001210 nrc015 0.014353* nrc013 -151.84909275 RS-RFO BFGS 0
3 -151.84910615 -0.00003473 0.001294 0.000844 nrc013 0.010265* nrc013 -151.84911546 RS-RFO BFGS 0
4 -151.84912228 -0.00001612 0.000921 0.000638 nrc013 0.006999* nrc013 -151.84912709 RS-RFO BFGS 0
5 -151.84913094 -0.00000866 0.000732 0.000483 nrc013 0.010010* nrc008 -151.84913635 RS-RFO BFGS 0
6 -151.84914019 -0.00000925 0.000515 0.000359 nrc013 0.015582* nrc008 -151.84914553 RS-RFO BFGS 0
7 -151.84914824 -0.00000806 0.000260 0.000196 nrc013 0.011746* nrc008 -151.84915015 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 3.2350E-03 1.2000E-03 No + 6.1178E-05 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 5.5883E-03 1.8000E-03 No + 1.9599E-04 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.295527 -1.452211 0.001482
C2 1.295718 -1.452516 -0.004102
C3 -1.295667 1.452392 -0.005329
C4 1.295495 1.452329 0.000842
H5 -2.760922 -2.873325 0.010703
H6 2.760771 -2.873980 0.007908
H7 -2.760782 2.873753 0.009075
H8 2.760512 2.873823 0.010681
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.685564 -0.768477 0.000784
C2 0.685665 -0.768639 -0.002170
C3 -0.685637 0.768573 -0.002820
C4 0.685547 0.768539 0.000445
H5 -1.461017 -1.520498 0.005664
H6 1.460937 -1.520845 0.004185
H7 -1.460943 1.520725 0.004802
H8 1.460800 1.520762 0.005652
--
--- Stop Module: slapaf at Thu Dec 28 10:37:56 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:56 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:57 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
--- Module seward spent 1 second ---
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:57 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:58 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:58 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:58 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:58 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:37:58 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:58 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500025 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84901649 -0.00152131 0.004553 -0.002604 nrc016 0.012571* nrc008 -151.84905835 RS-RFO BFGS 0
2 -151.84907142 -0.00005493 0.002164 0.001210 nrc015 0.014353* nrc013 -151.84909275 RS-RFO BFGS 0
3 -151.84910615 -0.00003473 0.001294 0.000844 nrc013 0.010265* nrc013 -151.84911546 RS-RFO BFGS 0
4 -151.84912228 -0.00001612 0.000921 0.000638 nrc013 0.006999* nrc013 -151.84912709 RS-RFO BFGS 0
5 -151.84913094 -0.00000866 0.000732 0.000483 nrc013 0.010010* nrc008 -151.84913635 RS-RFO BFGS 0
6 -151.84914019 -0.00000925 0.000515 0.000359 nrc013 0.015582* nrc008 -151.84914553 RS-RFO BFGS 0
7 -151.84914824 -0.00000806 0.000260 0.000196 nrc013 0.011746* nrc008 -151.84915015 RS-RFO BFGS 0
8 -151.84915092 -0.00000268 0.000108 0.000084 nrc013 0.008573* nrc008 -151.84915148 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.1761E-03 1.2000E-03 No + 2.5489E-05 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 3.3480E-03 1.8000E-03 No + 8.4204E-05 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.295480 -1.452368 0.002786
C2 1.295567 -1.452634 -0.003792
C3 -1.295522 1.452503 -0.005066
C4 1.295459 1.452488 0.002000
H5 -2.760837 -2.873554 0.008038
H6 2.760593 -2.874108 0.010904
H7 -2.760601 2.873856 0.014126
H8 2.760451 2.874044 0.009432
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.685539 -0.768560 0.001474
C2 0.685584 -0.768701 -0.002007
C3 -0.685561 0.768631 -0.002681
C4 0.685527 0.768623 0.001058
H5 -1.460972 -1.520619 0.004254
H6 1.460843 -1.520913 0.005770
H7 -1.460847 1.520779 0.007475
H8 1.460768 1.520879 0.004991
--
--- Stop Module: slapaf at Thu Dec 28 10:37:58 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:37:58 2023 ---
--- Stop Module: seward at Thu Dec 28 10:37:59 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:37:59 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:37:59 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:37:59 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:37:59 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:37:59 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:00 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:00 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500014 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84901649 -0.00152131 0.004553 -0.002604 nrc016 0.012571* nrc008 -151.84905835 RS-RFO BFGS 0
2 -151.84907142 -0.00005493 0.002164 0.001210 nrc015 0.014353* nrc013 -151.84909275 RS-RFO BFGS 0
3 -151.84910615 -0.00003473 0.001294 0.000844 nrc013 0.010265* nrc013 -151.84911546 RS-RFO BFGS 0
4 -151.84912228 -0.00001612 0.000921 0.000638 nrc013 0.006999* nrc013 -151.84912709 RS-RFO BFGS 0
5 -151.84913094 -0.00000866 0.000732 0.000483 nrc013 0.010010* nrc008 -151.84913635 RS-RFO BFGS 0
6 -151.84914019 -0.00000925 0.000515 0.000359 nrc013 0.015582* nrc008 -151.84914553 RS-RFO BFGS 0
7 -151.84914824 -0.00000806 0.000260 0.000196 nrc013 0.011746* nrc008 -151.84915015 RS-RFO BFGS 0
8 -151.84915092 -0.00000268 0.000108 0.000084 nrc013 0.008573* nrc008 -151.84915148 RS-RFO BFGS 0
9 -151.84915152 -0.00000059 0.000028 0.000024 nrc009 0.000770 nrc018 -151.84915152 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 3.0372E-04 1.2000E-03 Yes + 6.7097E-06 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 4.9884E-04 1.8000E-03 Yes + 2.3862E-05 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Geometry is converged in 9 iterations to a Constrained Minimum Structure
*****************************************************************************************************************
*****************************************************************************************************************
++ IRC/Minimum Energy Path Information
Last IRC/MEP step (in weighted coordinates / sqrt(total weight))
--------------------------------------------------------
Residual gradient size: 0.001681 hartree/bohr
Angle with constraint surface: 0.611846 degrees
Path angle: 49.490867 degrees
Path length: 0.035303 bohr
IRC(forward)-search terminated due to problematic constraint!
Cumul.
Point Length (bohr) Energy
---------------------------------
0 0.000000 -151.84232729
1 0.015001 -151.84264207
2 0.045034 -151.84477363
3 0.075614 -151.84749518
4 0.110918 -151.84915152
--
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.372476 -1.372478 0.000000
C2 1.372476 -1.372478 0.000000
C3 -1.372476 1.372478 0.000000
C4 1.372476 1.372478 0.000000
H5 -2.815062 -2.815108 0.000000
H6 2.815062 -2.815108 0.000000
H7 -2.815062 2.815108 0.000000
H8 2.815062 2.815108 0.000000
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.726283 -0.726284 0.000000
C2 0.726283 -0.726284 0.000000
C3 -0.726283 0.726284 0.000000
C4 0.726283 0.726284 0.000000
H5 -1.489667 -1.489691 0.000000
H6 1.489667 -1.489691 0.000000
H7 -1.489667 1.489691 0.000000
H8 1.489667 1.489691 0.000000
--
--- Stop Module: slapaf at Thu Dec 28 10:38:00 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.irc.molden 360.mep.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:00 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:01 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:01 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:01 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:01 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:01 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:01 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:02 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:02 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.00000000 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.000000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84232729 0.00000000 0.001111 -0.001111 nrc017 0.009584* nrc017 -151.84233148 RS-RFO None 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 6.0831E-03 1.2000E-03 No + 5.5537E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 8.2357E-03 1.8000E-03 No + 1.1107E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.382930 -1.360911 -0.001542
C2 1.382953 -1.361601 -0.000347
C3 -1.382085 1.360111 -0.000664
C4 1.382480 1.361491 0.000785
H5 -2.818903 -2.811023 -0.001105
H6 2.819064 -2.810202 0.001344
H7 -2.819848 2.811500 0.000549
H8 2.817982 2.810636 -0.000492
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.731815 -0.720163 -0.000816
C2 0.731827 -0.720528 -0.000183
C3 -0.731368 0.719740 -0.000351
C4 0.731577 0.720470 0.000415
H5 -1.491699 -1.487530 -0.000585
H6 1.491784 -1.487095 0.000711
H7 -1.492199 1.487782 0.000291
H8 1.491212 1.487324 -0.000260
--
--- Stop Module: slapaf at Thu Dec 28 10:38:02 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:02 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:03 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:03 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:03 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:03 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:03 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:03 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:03 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:03 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01474742 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.014747 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84232729 0.00000000 0.001111 -0.001111 nrc017 0.009584* nrc017 -151.84233148 RS-RFO None 0
2 -151.84262748 -0.00030019 0.001991 -0.001339 nrc015 -0.002283 nrc002 -151.84263131 RS-RFO BFGS 0(1)
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.0364E-03 1.2000E-03 Yes + 4.6927E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 1.6995E-03 1.8000E-03 Yes + 1.3385E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.383424 -1.361217 -0.000898
C2 1.383343 -1.361454 -0.000287
C3 -1.383462 1.361099 -0.000786
C4 1.382878 1.361531 0.000952
H5 -2.819057 -2.810727 -0.000685
H6 2.819288 -2.810702 0.000403
H7 -2.819329 2.810388 -0.000319
H8 2.818477 2.811081 0.000148
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.732076 -0.720325 -0.000475
C2 0.732034 -0.720451 -0.000152
C3 -0.732097 0.720263 -0.000416
C4 0.731787 0.720491 0.000504
H5 -1.491781 -1.487372 -0.000362
H6 1.491903 -1.487360 0.000213
H7 -1.491925 1.487194 -0.000169
H8 1.491474 1.487560 0.000078
--
--- Stop Module: slapaf at Thu Dec 28 10:38:04 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:04 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:04 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:04 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:05 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:05 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:05 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:05 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:05 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:05 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500005 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84232729 0.00000000 0.001111 -0.001111 nrc017 0.009584* nrc017 -151.84233148 RS-RFO None 0
2 -151.84262748 -0.00030019 0.001991 -0.001339 nrc015 -0.002283 nrc002 -151.84263131 RS-RFO BFGS 0(1)
3 -151.84264179 -0.00001431 0.000252 0.000137 nrc017 0.001356 nrc009 -151.84264190 RS-RFO BFGS 0(1)
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 7.0629E-04 1.2000E-03 Yes + 6.1070E-05 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 8.7793E-04 1.8000E-03 Yes + 1.3734E-04 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Geometry is converged in 3 iterations to a Constrained Minimum Structure
*****************************************************************************************************************
*****************************************************************************************************************
++ IRC/Minimum Energy Path Information
Last IRC/MEP step (in weighted coordinates / sqrt(total weight))
--------------------------------------------------------
Residual gradient size: 0.005708 hartree/bohr
Angle with constraint surface: 0.000000 degrees
Path angle: 0.000000 degrees
Path length: 0.015008 bohr
Cumul.
Point Length (bohr) Energy
---------------------------------
0 0.000000 -151.84232729
1 -0.015008 -151.84264179
--
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.405818 -1.338939 0.001369
C2 1.405143 -1.340604 -0.001263
C3 -1.403601 1.339608 -0.000018
C4 1.404421 1.339616 -0.000290
H5 -2.827442 -2.800521 0.002583
H6 2.828759 -2.803647 -0.000575
H7 -2.826089 2.801502 0.000855
H8 2.825687 2.801359 -0.001633
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.743927 -0.708536 0.000724
C2 0.743569 -0.709417 -0.000669
C3 -0.742754 0.708890 -0.000010
C4 0.743188 0.708894 -0.000154
H5 -1.496218 -1.481972 0.001367
H6 1.496915 -1.483626 -0.000304
H7 -1.495502 1.482491 0.000452
H8 1.495289 1.482415 -0.000864
--
--- Stop Module: slapaf at Thu Dec 28 10:38:05 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.mep.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:05 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:06 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:06 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:07 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:07 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:07 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:07 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:07 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:07 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01445102 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.014451 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84471955 -0.00207776 0.001991 0.000938 nrc010 0.013305* nrc008 -151.84472972 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 7.7400E-03 1.2000E-03 No + 4.6931E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 9.9131E-03 1.8000E-03 No + 9.3762E-04 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.405585 -1.339360 -0.002252
C2 1.404881 -1.339184 0.005186
C3 -1.404725 1.339240 0.007115
C4 1.405402 1.338996 -0.008135
H5 -2.829350 -2.800722 -0.007198
H6 2.828824 -2.800786 0.007365
H7 -2.828251 2.800212 0.008161
H8 2.829862 2.799980 -0.009214
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.743804 -0.708759 -0.001192
C2 0.743431 -0.708666 0.002744
C3 -0.743348 0.708695 0.003765
C4 0.743707 0.708566 -0.004305
H5 -1.497227 -1.482079 -0.003809
H6 1.496949 -1.482112 0.003897
H7 -1.496646 1.481808 0.004319
H8 1.497498 1.481685 -0.004876
--
--- Stop Module: slapaf at Thu Dec 28 10:38:07 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:07 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:08 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:08 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:08 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:08 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:09 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:09 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:09 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:09 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500154 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015002 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84471955 -0.00207776 0.001991 0.000938 nrc010 0.013305* nrc008 -151.84472972 RS-RFO BFGS 0
2 -151.84477693 -0.00005738 0.000821 0.000491 nrc011 0.013549 nrc018 -151.84478138 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 6.1522E-03 1.2000E-03 No + 1.9360E-04 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 9.0956E-03 1.8000E-03 No + 4.9116E-04 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.404715 -1.339778 0.001013
C2 1.404568 -1.338387 0.002670
C3 -1.405247 1.339176 0.004959
C4 1.405378 1.338980 -0.006514
H5 -2.829443 -2.801270 -0.006794
H6 2.828959 -2.798915 0.001015
H7 -2.829958 2.799970 -0.002770
H8 2.831400 2.799374 0.004055
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.743343 -0.708980 0.000536
C2 0.743265 -0.708244 0.001413
C3 -0.743625 0.708662 0.002624
C4 0.743694 0.708558 -0.003447
H5 -1.497277 -1.482368 -0.003595
H6 1.497021 -1.481122 0.000537
H7 -1.497549 1.481680 -0.001466
H8 1.498312 1.481365 0.002146
--
--- Stop Module: slapaf at Thu Dec 28 10:38:09 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:09 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:10 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
--- Module seward spent 1 second ---
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:10 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:10 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:10 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:10 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:10 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:11 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:11 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500041 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84471955 -0.00207776 0.001991 0.000938 nrc010 0.013305* nrc008 -151.84472972 RS-RFO BFGS 0
2 -151.84477693 -0.00005738 0.000821 0.000491 nrc011 0.013549 nrc018 -151.84478138 RS-RFO BFGS 0
3 -151.84478123 -0.00000430 0.000527 0.000311 nrc001 0.006909 nrc012 -151.84478179 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.3965E-03 1.2000E-03 No + 1.2426E-04 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 2.1957E-03 1.8000E-03 No + 3.1101E-04 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.404744 -1.339428 -0.000222
C2 1.404595 -1.338638 0.002422
C3 -1.405295 1.339457 0.005235
C4 1.405329 1.338783 -0.006953
H5 -2.829338 -2.800403 -0.011585
H6 2.829345 -2.799160 0.001604
H7 -2.830189 2.800200 -0.005874
H8 2.831126 2.798489 0.009778
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.743358 -0.708795 -0.000117
C2 0.743280 -0.708377 0.001282
C3 -0.743650 0.708810 0.002770
C4 0.743668 0.708453 -0.003679
H5 -1.497221 -1.481909 -0.006131
H6 1.497225 -1.481252 0.000849
H7 -1.497671 1.481802 -0.003109
H8 1.498167 1.480896 0.005174
--
--- Stop Module: slapaf at Thu Dec 28 10:38:11 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:11 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:12 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
--- Module seward spent 1 second ---
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:12 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:12 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:12 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:12 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:12 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:13 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:13 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500038 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015000 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84471955 -0.00207776 0.001991 0.000938 nrc010 0.013305* nrc008 -151.84472972 RS-RFO BFGS 0
2 -151.84477693 -0.00005738 0.000821 0.000491 nrc011 0.013549 nrc018 -151.84478138 RS-RFO BFGS 0
3 -151.84478123 -0.00000430 0.000527 0.000311 nrc001 0.006909 nrc012 -151.84478179 RS-RFO BFGS 0
4 -151.84478188 -0.00000065 0.000186 0.000076 nrc008 0.005611 nrc012 -151.84478202 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 9.5389E-04 1.2000E-03 Yes + 4.3875E-05 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 1.4811E-03 1.8000E-03 Yes + 7.6093E-05 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Geometry is converged in 4 iterations to a Constrained Minimum Structure
*****************************************************************************************************************
*****************************************************************************************************************
++ IRC/Minimum Energy Path Information
Last IRC/MEP step (in weighted coordinates / sqrt(total weight))
--------------------------------------------------------
Residual gradient size: 0.012675 hartree/bohr
Angle with constraint surface: 0.550975 degrees
Path angle: 22.149067 degrees
Path length: 0.030624 bohr
Cumul.
Point Length (bohr) Energy
---------------------------------
0 0.000000 -151.84232729
1 -0.015008 -151.84264179
2 -0.045632 -151.84478188
--
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.425592 -1.317712 -0.002856
C2 1.426207 -1.315501 0.008261
C3 -1.430050 1.319079 0.012657
C4 1.428642 1.315181 -0.015876
H5 -2.839145 -2.791204 -0.039550
H6 2.839892 -2.786647 0.006420
H7 -2.843196 2.788634 -0.019014
H8 2.846394 2.783579 0.033252
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.754391 -0.697303 -0.001512
C2 0.754716 -0.696133 0.004371
C3 -0.756750 0.698026 0.006698
C4 0.756005 0.695964 -0.008401
H5 -1.502411 -1.477042 -0.020929
H6 1.502806 -1.474630 0.003397
H7 -1.504554 1.475682 -0.010062
H8 1.506247 1.473007 0.017596
--
--- Stop Module: slapaf at Thu Dec 28 10:38:13 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.mep.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:13 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:14 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:14 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:14 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:14 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:14 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:14 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:15 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:15 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01625701 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.016257 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 8.0291E-03 1.2000E-03 No + 1.8286E-03 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 1.0869E-02 1.8000E-03 No + 4.6251E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.426515 -1.317006 0.000943
C2 1.427591 -1.316981 0.002038
C3 -1.428293 1.317153 0.005134
C4 1.428371 1.315734 -0.007940
H5 -2.841492 -2.787842 -0.029331
H6 2.842120 -2.788003 -0.002186
H7 -2.842409 2.787020 -0.026405
H8 2.843780 2.785335 0.041039
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.754879 -0.696929 0.000499
C2 0.755449 -0.696917 0.001079
C3 -0.755820 0.697007 0.002717
C4 0.755861 0.696257 -0.004201
H5 -1.503653 -1.475263 -0.015521
H6 1.503985 -1.475348 -0.001157
H7 -1.504138 1.474828 -0.013973
H8 1.504864 1.473936 0.021717
--
--- Stop Module: slapaf at Thu Dec 28 10:38:15 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:15 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:16 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:16 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:16 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:16 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:16 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:16 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:16 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:16 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500118 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015001 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 7.4091E-03 1.2000E-03 No + 1.3972E-03 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 1.0400E-02 1.8000E-03 No + 3.6755E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.428126 -1.315450 0.005361
C2 1.429163 -1.316536 -0.003791
C3 -1.428425 1.315344 -0.001605
C4 1.428590 1.315322 -0.000976
H5 -2.844801 -2.784531 -0.017108
H6 2.844704 -2.786691 -0.010209
H7 -2.843661 2.784796 -0.031762
H8 2.843263 2.785721 0.045674
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.755732 -0.696106 0.002837
C2 0.756281 -0.696681 -0.002006
C3 -0.755890 0.696050 -0.000849
C4 0.755977 0.696039 -0.000517
H5 -1.505404 -1.473510 -0.009053
H6 1.505352 -1.474654 -0.005402
H7 -1.504801 1.473651 -0.016808
H8 1.504590 1.474140 0.024170
--
--- Stop Module: slapaf at Thu Dec 28 10:38:16 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:16 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:17 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
--- Module seward spent 1 second ---
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:17 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:18 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:18 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:18 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:18 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:18 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:18 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500167 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015002 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 4.8801E-03 1.2000E-03 No + 1.0753E-03 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 6.8280E-03 1.8000E-03 No + 2.8997E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.429310 -1.314450 0.009098
C2 1.429986 -1.315911 -0.007686
C3 -1.428836 1.314534 -0.005747
C4 1.428829 1.315093 0.003436
H5 -2.846924 -2.782536 -0.006861
H6 2.846258 -2.785455 -0.015633
H7 -2.844743 2.783585 -0.034100
H8 2.843299 2.785655 0.047020
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.756358 -0.695577 0.004814
C2 0.756716 -0.696350 -0.004067
C3 -0.756108 0.695622 -0.003041
C4 0.756104 0.695917 0.001818
H5 -1.506527 -1.472455 -0.003631
H6 1.506175 -1.473999 -0.008272
H7 -1.505373 1.473010 -0.018045
H8 1.504609 1.474105 0.024882
--
--- Stop Module: slapaf at Thu Dec 28 10:38:18 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:18 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:19 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:19 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:20 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:20 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:20 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:20 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:20 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:20 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500092 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015001 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 3.1949E-03 1.2000E-03 No + 8.8970E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 4.4405E-03 1.8000E-03 No + 2.3993E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.429984 -1.313890 0.011616
C2 1.430518 -1.315451 -0.010268
C3 -1.429215 1.314072 -0.008500
C4 1.429113 1.314793 0.006405
H5 -2.848105 -2.781504 0.000512
H6 2.847237 -2.784598 -0.019196
H7 -2.845528 2.782871 -0.035144
H8 2.843609 2.785380 0.047245
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.756715 -0.695281 0.006147
C2 0.756998 -0.696107 -0.005434
C3 -0.756308 0.695377 -0.004498
C4 0.756254 0.695758 0.003389
H5 -1.507152 -1.471908 0.000271
H6 1.506693 -1.473546 -0.010158
H7 -1.505788 1.472632 -0.018597
H8 1.504773 1.473960 0.025001
--
--- Stop Module: slapaf at Thu Dec 28 10:38:20 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:20 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:21 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:21 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:22 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:22 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:22 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:22 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:22 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:22 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500056 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015001 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 3.9365E-03 1.2000E-03 No + 7.7735E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 5.4988E-03 1.8000E-03 No + 2.0828E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.430750 -1.313264 0.013305
C2 1.431225 -1.314894 -0.013385
C3 -1.429707 1.313429 -0.012675
C4 1.429643 1.314232 0.011020
H5 -2.849368 -2.780408 0.008273
H6 2.848420 -2.783625 -0.023110
H7 -2.846440 2.781965 -0.036312
H8 2.844255 2.784783 0.047952
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.757120 -0.694950 0.007041
C2 0.757372 -0.695812 -0.007083
C3 -0.756569 0.695037 -0.006707
C4 0.756534 0.695461 0.005832
H5 -1.507821 -1.471329 0.004378
H6 1.507319 -1.473031 -0.012229
H7 -1.506271 1.472152 -0.019216
H8 1.505115 1.473644 0.025375
--
--- Stop Module: slapaf at Thu Dec 28 10:38:22 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:22 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:23 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:23 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:24 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:24 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:24 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:24 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:24 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:24 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500106 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015001 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 3.2917E-03 1.2000E-03 No + 6.4570E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 5.1998E-03 1.8000E-03 No + 1.6855E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.431392 -1.312701 0.014903
C2 1.431817 -1.314339 -0.015896
C3 -1.430242 1.312897 -0.016054
C4 1.430144 1.313718 0.014855
H5 -2.850317 -2.779561 0.016564
H6 2.849361 -2.782759 -0.026262
H7 -2.847308 2.781233 -0.035591
H8 2.844942 2.784227 0.046246
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.757460 -0.694651 0.007887
C2 0.757685 -0.695518 -0.008412
C3 -0.756852 0.694755 -0.008496
C4 0.756800 0.695190 0.007861
H5 -1.508323 -1.470880 0.008765
H6 1.507817 -1.472573 -0.013897
H7 -1.506730 1.471765 -0.018834
H8 1.505478 1.473349 0.024472
--
--- Stop Module: slapaf at Thu Dec 28 10:38:24 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:24 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:25 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:25 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:25 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:25 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:25 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:26 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:26 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:26 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500119 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015001 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.7510E-03 1.2000E-03 No + 5.4602E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 4.7908E-03 1.8000E-03 No + 1.5358E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.431924 -1.312216 0.015872
C2 1.432326 -1.313850 -0.017726
C3 -1.430734 1.312430 -0.018825
C4 1.430610 1.313253 0.018110
H5 -2.851015 -2.778908 0.024253
H6 2.850098 -2.782070 -0.028501
H7 -2.848034 2.780640 -0.033390
H8 2.845594 2.783734 0.042868
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.757742 -0.694395 0.008399
C2 0.757954 -0.695259 -0.009380
C3 -0.757112 0.694508 -0.009962
C4 0.757046 0.694944 0.009583
H5 -1.508692 -1.470535 0.012834
H6 1.508207 -1.472208 -0.015082
H7 -1.507115 1.471451 -0.017669
H8 1.505823 1.473089 0.022685
--
--- Stop Module: slapaf at Thu Dec 28 10:38:26 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:26 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:27 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:27 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:27 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:27 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:27 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:27 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:27 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:27 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500140 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015001 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.7646E-03 1.2000E-03 No + 4.7468E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 3.1515E-03 1.8000E-03 No + 1.4562E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.432237 -1.311917 0.017010
C2 1.432630 -1.313526 -0.018772
C3 -1.431079 1.312158 -0.020076
C4 1.430926 1.312965 0.019624
H5 -2.851358 -2.778558 0.030726
H6 2.850499 -2.781660 -0.029972
H7 -2.848493 2.780310 -0.030529
H8 2.846047 2.783424 0.038581
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.757907 -0.694237 0.009001
C2 0.758115 -0.695088 -0.009934
C3 -0.757294 0.694364 -0.010624
C4 0.757213 0.694791 0.010385
H5 -1.508874 -1.470350 0.016259
H6 1.508419 -1.471991 -0.015861
H7 -1.507358 1.471277 -0.016155
H8 1.506063 1.472925 0.020416
--
--- Stop Module: slapaf at Thu Dec 28 10:38:28 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:28 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:28 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:28 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:29 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:29 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:29 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:29 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:29 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:29 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500111 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015001 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
9 -151.84789489 -0.00002036 0.001852 -0.001397 nrc011 -0.011708* nrc012 -151.84790870 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.3838E-03 1.2000E-03 No + 4.3651E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 4.0689E-03 1.8000E-03 No + 1.3972E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.432631 -1.311574 0.016349
C2 1.433014 -1.313147 -0.019479
C3 -1.431481 1.311814 -0.022283
C4 1.431312 1.312581 0.022409
H5 -2.851763 -2.778158 0.035901
H6 2.850974 -2.781206 -0.030694
H7 -2.848997 2.779928 -0.026940
H8 2.846585 2.783007 0.034049
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.758116 -0.694055 0.008652
C2 0.758318 -0.694887 -0.010308
C3 -0.757507 0.694182 -0.011792
C4 0.757418 0.694588 0.011858
H5 -1.509088 -1.470138 0.018998
H6 1.508670 -1.471751 -0.016242
H7 -1.507625 1.471074 -0.014256
H8 1.506348 1.472704 0.018018
--
--- Stop Module: slapaf at Thu Dec 28 10:38:29 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:29 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:30 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
--- Module seward spent 1 second ---
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:30 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:31 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:31 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:31 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:31 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:31 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:31 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500188 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015002 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
9 -151.84789489 -0.00002036 0.001852 -0.001397 nrc011 -0.011708* nrc012 -151.84790870 RS-RFO BFGS 0
10 -151.84792118 -0.00002629 0.001675 -0.001312 nrc011 -0.011986* nrc012 -151.84793371 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.4171E-03 1.2000E-03 No + 3.9492E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 3.7445E-03 1.8000E-03 No + 1.3117E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.432963 -1.311270 0.016092
C2 1.433347 -1.312814 -0.019859
C3 -1.431839 1.311519 -0.023716
C4 1.431659 1.312260 0.024322
H5 -2.852062 -2.777807 0.041874
H6 2.851355 -2.780836 -0.031335
H7 -2.849425 2.779599 -0.022000
H8 2.847056 2.782647 0.027571
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.758292 -0.693894 0.008515
C2 0.758495 -0.694711 -0.010509
C3 -0.757696 0.694026 -0.012550
C4 0.757601 0.694418 0.012870
H5 -1.509246 -1.469952 0.022159
H6 1.508872 -1.471555 -0.016582
H7 -1.507851 1.470900 -0.011642
H8 1.506597 1.472513 0.014590
--
--- Stop Module: slapaf at Thu Dec 28 10:38:31 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:31 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:32 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:32 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:33 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:33 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:33 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:33 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:33 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:33 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500224 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015002 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
9 -151.84789489 -0.00002036 0.001852 -0.001397 nrc011 -0.011708* nrc012 -151.84790870 RS-RFO BFGS 0
10 -151.84792118 -0.00002629 0.001675 -0.001312 nrc011 -0.011986* nrc012 -151.84793371 RS-RFO BFGS 0
11 -151.84794503 -0.00002385 0.001530 -0.001224 nrc011 -0.012169* nrc012 -151.84795649 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.4966E-03 1.2000E-03 No + 3.6067E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 3.5251E-03 1.8000E-03 No + 1.2242E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.433261 -1.311001 0.015597
C2 1.433645 -1.312519 -0.019943
C3 -1.432160 1.311256 -0.024889
C4 1.431977 1.311980 0.025962
H5 -2.852310 -2.777484 0.047380
H6 2.851679 -2.780520 -0.031790
H7 -2.849798 2.779291 -0.016572
H8 2.847473 2.782306 0.020541
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.758449 -0.693752 0.008254
C2 0.758652 -0.694555 -0.010553
C3 -0.757867 0.693887 -0.013171
C4 0.757770 0.694270 0.013739
H5 -1.509377 -1.469781 0.025073
H6 1.509044 -1.471388 -0.016823
H7 -1.508048 1.470737 -0.008770
H8 1.506818 1.472333 0.010870
--
--- Stop Module: slapaf at Thu Dec 28 10:38:33 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:33 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:34 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:34 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:35 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:35 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:35 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:35 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:35 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:35 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500262 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015003 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
9 -151.84789489 -0.00002036 0.001852 -0.001397 nrc011 -0.011708* nrc012 -151.84790870 RS-RFO BFGS 0
10 -151.84792118 -0.00002629 0.001675 -0.001312 nrc011 -0.011986* nrc012 -151.84793371 RS-RFO BFGS 0
11 -151.84794503 -0.00002385 0.001530 -0.001224 nrc011 -0.012169* nrc012 -151.84795649 RS-RFO BFGS 0
12 -151.84796680 -0.00002176 0.001399 -0.001135 nrc011 -0.008675* nrc012 -151.84797421 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.8066E-03 1.2000E-03 No + 3.2967E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 2.4135E-03 1.8000E-03 No + 1.1352E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.433449 -1.310822 0.015897
C2 1.433839 -1.312330 -0.020088
C3 -1.432382 1.311080 -0.025220
C4 1.432204 1.311801 0.026489
H5 -2.852444 -2.777258 0.052460
H6 2.851877 -2.780327 -0.032553
H7 -2.850046 2.779073 -0.011873
H8 2.847755 2.782066 0.014183
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.758549 -0.693657 0.008413
C2 0.758755 -0.694455 -0.010630
C3 -0.757984 0.693794 -0.013346
C4 0.757890 0.694175 0.014017
H5 -1.509448 -1.469662 0.027761
H6 1.509149 -1.471285 -0.017226
H7 -1.508180 1.470622 -0.006283
H8 1.506967 1.472206 0.007505
--
--- Stop Module: slapaf at Thu Dec 28 10:38:35 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:35 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:36 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
--- Module seward spent 1 second ---
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:36 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:37 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:37 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:37 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:37 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:37 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:37 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500211 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015002 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
9 -151.84789489 -0.00002036 0.001852 -0.001397 nrc011 -0.011708* nrc012 -151.84790870 RS-RFO BFGS 0
10 -151.84792118 -0.00002629 0.001675 -0.001312 nrc011 -0.011986* nrc012 -151.84793371 RS-RFO BFGS 0
11 -151.84794503 -0.00002385 0.001530 -0.001224 nrc011 -0.012169* nrc012 -151.84795649 RS-RFO BFGS 0
12 -151.84796680 -0.00002176 0.001399 -0.001135 nrc011 -0.008675* nrc012 -151.84797421 RS-RFO BFGS 0
13 -151.84798095 -0.00001415 0.001309 -0.001071 nrc011 -0.012403* nrc012 -151.84799076 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.6202E-03 1.2000E-03 No + 3.0848E-04 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 3.3838E-03 1.8000E-03 No + 1.0712E-03 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.433722 -1.310592 0.014423
C2 1.434103 -1.312070 -0.019641
C3 -1.432661 1.310855 -0.026548
C4 1.432483 1.311564 0.028378
H5 -2.852672 -2.776952 0.055988
H6 2.852162 -2.780051 -0.032493
H7 -2.850364 2.778764 -0.006629
H8 2.848093 2.781719 0.007769
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.758693 -0.693536 0.007632
C2 0.758895 -0.694317 -0.010393
C3 -0.758132 0.693675 -0.014049
C4 0.758038 0.694050 0.015017
H5 -1.509569 -1.469500 0.029627
H6 1.509299 -1.471139 -0.017195
H7 -1.508348 1.470459 -0.003508
H8 1.507146 1.472022 0.004111
--
--- Stop Module: slapaf at Thu Dec 28 10:38:37 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:37 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:38 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:38 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:38 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:38 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:38 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:38 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:39 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:39 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500336 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015003 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
9 -151.84789489 -0.00002036 0.001852 -0.001397 nrc011 -0.011708* nrc012 -151.84790870 RS-RFO BFGS 0
10 -151.84792118 -0.00002629 0.001675 -0.001312 nrc011 -0.011986* nrc012 -151.84793371 RS-RFO BFGS 0
11 -151.84794503 -0.00002385 0.001530 -0.001224 nrc011 -0.012169* nrc012 -151.84795649 RS-RFO BFGS 0
12 -151.84796680 -0.00002176 0.001399 -0.001135 nrc011 -0.008675* nrc012 -151.84797421 RS-RFO BFGS 0
13 -151.84798095 -0.00001415 0.001309 -0.001071 nrc011 -0.012403* nrc012 -151.84799076 RS-RFO BFGS 0
14 -151.84799948 -0.00001853 0.001185 -0.000980 nrc011 -0.012534* nrc012 -151.84800836 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.6603E-03 1.2000E-03 No + 2.7940E-04 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 3.5145E-03 1.8000E-03 No + 9.8031E-04 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.433975 -1.310370 0.013626
C2 1.434352 -1.311826 -0.019281
C3 -1.432935 1.310640 -0.027417
C4 1.432764 1.311343 0.029654
H5 -2.852870 -2.776631 0.060674
H6 2.852429 -2.779789 -0.033036
H7 -2.850670 2.778437 -0.000547
H8 2.848409 2.781353 0.000009
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.758827 -0.693418 0.007210
C2 0.759027 -0.694189 -0.010203
C3 -0.758276 0.693561 -0.014508
C4 0.758186 0.693933 0.015692
H5 -1.509674 -1.469330 0.032108
H6 1.509440 -1.471001 -0.017482
H7 -1.508510 1.470286 -0.000289
H8 1.507313 1.471829 0.000005
--
--- Stop Module: slapaf at Thu Dec 28 10:38:39 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:39 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:40 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
--- Module seward spent 1 second ---
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:40 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:40 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:40 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:41 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:41 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:41 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:41 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500383 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015004 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
9 -151.84789489 -0.00002036 0.001852 -0.001397 nrc011 -0.011708* nrc012 -151.84790870 RS-RFO BFGS 0
10 -151.84792118 -0.00002629 0.001675 -0.001312 nrc011 -0.011986* nrc012 -151.84793371 RS-RFO BFGS 0
11 -151.84794503 -0.00002385 0.001530 -0.001224 nrc011 -0.012169* nrc012 -151.84795649 RS-RFO BFGS 0
12 -151.84796680 -0.00002176 0.001399 -0.001135 nrc011 -0.008675* nrc012 -151.84797421 RS-RFO BFGS 0
13 -151.84798095 -0.00001415 0.001309 -0.001071 nrc011 -0.012403* nrc012 -151.84799076 RS-RFO BFGS 0
14 -151.84799948 -0.00001853 0.001185 -0.000980 nrc011 -0.012534* nrc012 -151.84800836 RS-RFO BFGS 0
15 -151.84801607 -0.00001659 0.001063 -0.000887 nrc016 -0.012662* nrc012 -151.84802404 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.6877E-03 1.2000E-03 No + 2.5046E-04 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 3.6144E-03 1.8000E-03 No + 8.8741E-04 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.434222 -1.310158 0.012792
C2 1.434591 -1.311588 -0.018838
C3 -1.433202 1.310430 -0.028254
C4 1.433043 1.311137 0.030876
H5 -2.853063 -2.776306 0.065173
H6 2.852685 -2.779529 -0.033751
H7 -2.850965 2.778086 0.005658
H8 2.848704 2.780966 -0.007863
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.758957 -0.693306 0.006769
C2 0.759153 -0.694063 -0.009968
C3 -0.758418 0.693450 -0.014952
C4 0.758334 0.693824 0.016339
H5 -1.509776 -1.469158 0.034488
H6 1.509576 -1.470863 -0.017860
H7 -1.508666 1.470100 0.002994
H8 1.507469 1.471624 -0.004161
--
--- Stop Module: slapaf at Thu Dec 28 10:38:41 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:41 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:42 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:42 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:42 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:42 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:42 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:42 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:43 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:43 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500433 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015004 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
9 -151.84789489 -0.00002036 0.001852 -0.001397 nrc011 -0.011708* nrc012 -151.84790870 RS-RFO BFGS 0
10 -151.84792118 -0.00002629 0.001675 -0.001312 nrc011 -0.011986* nrc012 -151.84793371 RS-RFO BFGS 0
11 -151.84794503 -0.00002385 0.001530 -0.001224 nrc011 -0.012169* nrc012 -151.84795649 RS-RFO BFGS 0
12 -151.84796680 -0.00002176 0.001399 -0.001135 nrc011 -0.008675* nrc012 -151.84797421 RS-RFO BFGS 0
13 -151.84798095 -0.00001415 0.001309 -0.001071 nrc011 -0.012403* nrc012 -151.84799076 RS-RFO BFGS 0
14 -151.84799948 -0.00001853 0.001185 -0.000980 nrc011 -0.012534* nrc012 -151.84800836 RS-RFO BFGS 0
15 -151.84801607 -0.00001659 0.001063 -0.000887 nrc016 -0.012662* nrc012 -151.84802404 RS-RFO BFGS 0
16 -151.84803079 -0.00001472 0.000940 -0.000793 nrc016 -0.009015* nrc012 -151.84803578 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.9078E-03 1.2000E-03 No + 2.2155E-04 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 2.5866E-03 1.8000E-03 No + 7.9261E-04 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.434386 -1.310012 0.012875
C2 1.434750 -1.311434 -0.018795
C3 -1.433402 1.310279 -0.028431
C4 1.433253 1.310992 0.031166
H5 -2.853169 -2.776070 0.069581
H6 2.852848 -2.779362 -0.035001
H7 -2.851174 2.777820 0.010840
H8 2.848903 2.780667 -0.014652
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.759044 -0.693229 0.006813
C2 0.759237 -0.693981 -0.009946
C3 -0.758523 0.693370 -0.015045
C4 0.758445 0.693747 0.016493
H5 -1.509832 -1.469033 0.036821
H6 1.509662 -1.470775 -0.018522
H7 -1.508776 1.469959 0.005736
H8 1.507574 1.471466 -0.007753
--
--- Stop Module: slapaf at Thu Dec 28 10:38:43 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:43 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:44 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:44 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:44 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:44 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:44 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:44 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:45 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:45 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500338 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015003 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
9 -151.84789489 -0.00002036 0.001852 -0.001397 nrc011 -0.011708* nrc012 -151.84790870 RS-RFO BFGS 0
10 -151.84792118 -0.00002629 0.001675 -0.001312 nrc011 -0.011986* nrc012 -151.84793371 RS-RFO BFGS 0
11 -151.84794503 -0.00002385 0.001530 -0.001224 nrc011 -0.012169* nrc012 -151.84795649 RS-RFO BFGS 0
12 -151.84796680 -0.00002176 0.001399 -0.001135 nrc011 -0.008675* nrc012 -151.84797421 RS-RFO BFGS 0
13 -151.84798095 -0.00001415 0.001309 -0.001071 nrc011 -0.012403* nrc012 -151.84799076 RS-RFO BFGS 0
14 -151.84799948 -0.00001853 0.001185 -0.000980 nrc011 -0.012534* nrc012 -151.84800836 RS-RFO BFGS 0
15 -151.84801607 -0.00001659 0.001063 -0.000887 nrc016 -0.012662* nrc012 -151.84802404 RS-RFO BFGS 0
16 -151.84803079 -0.00001472 0.000940 -0.000793 nrc016 -0.009015* nrc012 -151.84803578 RS-RFO BFGS 0
17 -151.84803999 -0.00000920 0.000853 -0.000725 nrc010 -0.012897* nrc012 -151.84804638 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.7214E-03 1.2000E-03 No + 2.0096E-04 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 3.7304E-03 1.8000E-03 No + 7.2467E-04 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.434630 -1.309807 0.011332
C2 1.434980 -1.311196 -0.017922
C3 -1.433656 1.310086 -0.029667
C4 1.433521 1.310805 0.032875
H5 -2.853379 -2.775734 0.072503
H6 2.853106 -2.779089 -0.035432
H7 -2.851458 2.777430 0.016466
H8 2.849167 2.780241 -0.021463
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.759173 -0.693120 0.005997
C2 0.759359 -0.693855 -0.009484
C3 -0.758658 0.693268 -0.015699
C4 0.758587 0.693648 0.017397
H5 -1.509943 -1.468855 0.038367
H6 1.509798 -1.470631 -0.018750
H7 -1.508926 1.469753 0.008713
H8 1.507714 1.471240 -0.011358
--
--- Stop Module: slapaf at Thu Dec 28 10:38:45 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:45 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:46 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:46 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:46 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:46 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:46 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:46 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:46 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:46 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500525 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015005 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
9 -151.84789489 -0.00002036 0.001852 -0.001397 nrc011 -0.011708* nrc012 -151.84790870 RS-RFO BFGS 0
10 -151.84792118 -0.00002629 0.001675 -0.001312 nrc011 -0.011986* nrc012 -151.84793371 RS-RFO BFGS 0
11 -151.84794503 -0.00002385 0.001530 -0.001224 nrc011 -0.012169* nrc012 -151.84795649 RS-RFO BFGS 0
12 -151.84796680 -0.00002176 0.001399 -0.001135 nrc011 -0.008675* nrc012 -151.84797421 RS-RFO BFGS 0
13 -151.84798095 -0.00001415 0.001309 -0.001071 nrc011 -0.012403* nrc012 -151.84799076 RS-RFO BFGS 0
14 -151.84799948 -0.00001853 0.001185 -0.000980 nrc011 -0.012534* nrc012 -151.84800836 RS-RFO BFGS 0
15 -151.84801607 -0.00001659 0.001063 -0.000887 nrc016 -0.012662* nrc012 -151.84802404 RS-RFO BFGS 0
16 -151.84803079 -0.00001472 0.000940 -0.000793 nrc016 -0.009015* nrc012 -151.84803578 RS-RFO BFGS 0
17 -151.84803999 -0.00000920 0.000853 -0.000725 nrc010 -0.012897* nrc012 -151.84804638 RS-RFO BFGS 0
18 -151.84805160 -0.00001161 0.000730 -0.000627 nrc009 -0.013052* nrc012 -151.84805707 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.7151E-03 1.2000E-03 No + 1.7204E-04 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 3.7183E-03 1.8000E-03 No + 6.2700E-04 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.434863 -1.309602 0.010489
C2 1.435204 -1.310970 -0.017309
C3 -1.433923 1.309891 -0.030526
C4 1.433800 1.310614 0.034022
H5 -2.853560 -2.775381 0.076640
H6 2.853355 -2.778821 -0.036802
H7 -2.851737 2.777012 0.022894
H8 2.849411 2.779768 -0.029445
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.759297 -0.693012 0.005551
C2 0.759477 -0.693735 -0.009160
C3 -0.758799 0.693165 -0.016154
C4 0.758734 0.693547 0.018003
H5 -1.510039 -1.468669 0.040556
H6 1.509930 -1.470489 -0.019475
H7 -1.509074 1.469532 0.012115
H8 1.507844 1.470990 -0.015582
--
--- Stop Module: slapaf at Thu Dec 28 10:38:46 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:46 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:47 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:47 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:48 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:48 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:48 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:48 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:48 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:48 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500585 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015006 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
9 -151.84789489 -0.00002036 0.001852 -0.001397 nrc011 -0.011708* nrc012 -151.84790870 RS-RFO BFGS 0
10 -151.84792118 -0.00002629 0.001675 -0.001312 nrc011 -0.011986* nrc012 -151.84793371 RS-RFO BFGS 0
11 -151.84794503 -0.00002385 0.001530 -0.001224 nrc011 -0.012169* nrc012 -151.84795649 RS-RFO BFGS 0
12 -151.84796680 -0.00002176 0.001399 -0.001135 nrc011 -0.008675* nrc012 -151.84797421 RS-RFO BFGS 0
13 -151.84798095 -0.00001415 0.001309 -0.001071 nrc011 -0.012403* nrc012 -151.84799076 RS-RFO BFGS 0
14 -151.84799948 -0.00001853 0.001185 -0.000980 nrc011 -0.012534* nrc012 -151.84800836 RS-RFO BFGS 0
15 -151.84801607 -0.00001659 0.001063 -0.000887 nrc016 -0.012662* nrc012 -151.84802404 RS-RFO BFGS 0
16 -151.84803079 -0.00001472 0.000940 -0.000793 nrc016 -0.009015* nrc012 -151.84803578 RS-RFO BFGS 0
17 -151.84803999 -0.00000920 0.000853 -0.000725 nrc010 -0.012897* nrc012 -151.84804638 RS-RFO BFGS 0
18 -151.84805160 -0.00001161 0.000730 -0.000627 nrc009 -0.013052* nrc012 -151.84805707 RS-RFO BFGS 0
19 -151.84806124 -0.00000964 0.000606 -0.000527 nrc009 -0.013215* nrc012 -151.84806578 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.7351E-03 1.2000E-03 No + 1.4292E-04 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 3.7648E-03 1.8000E-03 No + 5.2667E-04 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.435092 -1.309410 0.009622
C2 1.435415 -1.310745 -0.016609
C3 -1.434183 1.309698 -0.031375
C4 1.434081 1.310439 0.035114
H5 -2.853736 -2.775034 0.080623
H6 2.853587 -2.778550 -0.038424
H7 -2.851997 2.776568 0.029457
H8 2.849639 2.779277 -0.037466
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.759418 -0.692910 0.005092
C2 0.759589 -0.693616 -0.008789
C3 -0.758937 0.693062 -0.016603
C4 0.758883 0.693454 0.018581
H5 -1.510132 -1.468485 0.042664
H6 1.510053 -1.470345 -0.020333
H7 -1.509212 1.469296 0.015588
H8 1.507964 1.470730 -0.019826
--
--- Stop Module: slapaf at Thu Dec 28 10:38:48 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:48 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:49 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:49 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:50 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:50 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:50 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:50 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:50 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:50 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500647 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015006 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
9 -151.84789489 -0.00002036 0.001852 -0.001397 nrc011 -0.011708* nrc012 -151.84790870 RS-RFO BFGS 0
10 -151.84792118 -0.00002629 0.001675 -0.001312 nrc011 -0.011986* nrc012 -151.84793371 RS-RFO BFGS 0
11 -151.84794503 -0.00002385 0.001530 -0.001224 nrc011 -0.012169* nrc012 -151.84795649 RS-RFO BFGS 0
12 -151.84796680 -0.00002176 0.001399 -0.001135 nrc011 -0.008675* nrc012 -151.84797421 RS-RFO BFGS 0
13 -151.84798095 -0.00001415 0.001309 -0.001071 nrc011 -0.012403* nrc012 -151.84799076 RS-RFO BFGS 0
14 -151.84799948 -0.00001853 0.001185 -0.000980 nrc011 -0.012534* nrc012 -151.84800836 RS-RFO BFGS 0
15 -151.84801607 -0.00001659 0.001063 -0.000887 nrc016 -0.012662* nrc012 -151.84802404 RS-RFO BFGS 0
16 -151.84803079 -0.00001472 0.000940 -0.000793 nrc016 -0.009015* nrc012 -151.84803578 RS-RFO BFGS 0
17 -151.84803999 -0.00000920 0.000853 -0.000725 nrc010 -0.012897* nrc012 -151.84804638 RS-RFO BFGS 0
18 -151.84805160 -0.00001161 0.000730 -0.000627 nrc009 -0.013052* nrc012 -151.84805707 RS-RFO BFGS 0
19 -151.84806124 -0.00000964 0.000606 -0.000527 nrc009 -0.013215* nrc012 -151.84806578 RS-RFO BFGS 0
20 -151.84806898 -0.00000774 0.000482 -0.000424 nrc009 -0.009434* nrc012 -151.84807154 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.9211E-03 1.2000E-03 No + 1.1366E-04 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 2.6204E-03 1.8000E-03 No + 4.2375E-04 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.435246 -1.309278 0.009649
C2 1.435560 -1.310604 -0.016514
C3 -1.434387 1.309556 -0.031569
C4 1.434294 1.310303 0.035327
H5 -2.853827 -2.774781 0.084631
H6 2.853737 -2.778375 -0.040598
H7 -2.852183 2.776227 0.034965
H8 2.849785 2.778885 -0.044252
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.759500 -0.692840 0.005106
C2 0.759666 -0.693542 -0.008739
C3 -0.759045 0.692987 -0.016706
C4 0.758996 0.693382 0.018694
H5 -1.510180 -1.468351 0.044785
H6 1.510133 -1.470253 -0.021483
H7 -1.509310 1.469116 0.018503
H8 1.508042 1.470523 -0.023417
--
--- Stop Module: slapaf at Thu Dec 28 10:38:50 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:50 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:51 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:51 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:51 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:51 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:51 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:51 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:52 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:52 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500499 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015005 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
9 -151.84789489 -0.00002036 0.001852 -0.001397 nrc011 -0.011708* nrc012 -151.84790870 RS-RFO BFGS 0
10 -151.84792118 -0.00002629 0.001675 -0.001312 nrc011 -0.011986* nrc012 -151.84793371 RS-RFO BFGS 0
11 -151.84794503 -0.00002385 0.001530 -0.001224 nrc011 -0.012169* nrc012 -151.84795649 RS-RFO BFGS 0
12 -151.84796680 -0.00002176 0.001399 -0.001135 nrc011 -0.008675* nrc012 -151.84797421 RS-RFO BFGS 0
13 -151.84798095 -0.00001415 0.001309 -0.001071 nrc011 -0.012403* nrc012 -151.84799076 RS-RFO BFGS 0
14 -151.84799948 -0.00001853 0.001185 -0.000980 nrc011 -0.012534* nrc012 -151.84800836 RS-RFO BFGS 0
15 -151.84801607 -0.00001659 0.001063 -0.000887 nrc016 -0.012662* nrc012 -151.84802404 RS-RFO BFGS 0
16 -151.84803079 -0.00001472 0.000940 -0.000793 nrc016 -0.009015* nrc012 -151.84803578 RS-RFO BFGS 0
17 -151.84803999 -0.00000920 0.000853 -0.000725 nrc010 -0.012897* nrc012 -151.84804638 RS-RFO BFGS 0
18 -151.84805160 -0.00001161 0.000730 -0.000627 nrc009 -0.013052* nrc012 -151.84805707 RS-RFO BFGS 0
19 -151.84806124 -0.00000964 0.000606 -0.000527 nrc009 -0.013215* nrc012 -151.84806578 RS-RFO BFGS 0
20 -151.84806898 -0.00000774 0.000482 -0.000424 nrc009 -0.009434* nrc012 -151.84807154 RS-RFO BFGS 0
21 -151.84807318 -0.00000420 0.000393 -0.000349 nrc009 -0.013559* nrc012 -151.84807613 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.7451E-03 1.2000E-03 No + 9.2727E-05 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 3.7449E-03 1.8000E-03 No + 3.4932E-04 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.435472 -1.309089 0.008158
C2 1.435764 -1.310373 -0.015245
C3 -1.434633 1.309380 -0.032897
C4 1.434563 1.310150 0.036913
H5 -2.854029 -2.774419 0.087228
H6 2.853974 -2.778073 -0.041963
H7 -2.852431 2.775742 0.040849
H8 2.850002 2.778358 -0.051054
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.759619 -0.692740 0.004317
C2 0.759774 -0.693420 -0.008067
C3 -0.759175 0.692894 -0.017408
C4 0.759138 0.693302 0.019534
H5 -1.510287 -1.468159 0.046159
H6 1.510258 -1.470093 -0.022206
H7 -1.509442 1.468859 0.021616
H8 1.508156 1.470244 -0.027017
--
--- Stop Module: slapaf at Thu Dec 28 10:38:52 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:52 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:53 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:53 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:53 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:53 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:53 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:53 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:53 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:53 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500768 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015008 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
9 -151.84789489 -0.00002036 0.001852 -0.001397 nrc011 -0.011708* nrc012 -151.84790870 RS-RFO BFGS 0
10 -151.84792118 -0.00002629 0.001675 -0.001312 nrc011 -0.011986* nrc012 -151.84793371 RS-RFO BFGS 0
11 -151.84794503 -0.00002385 0.001530 -0.001224 nrc011 -0.012169* nrc012 -151.84795649 RS-RFO BFGS 0
12 -151.84796680 -0.00002176 0.001399 -0.001135 nrc011 -0.008675* nrc012 -151.84797421 RS-RFO BFGS 0
13 -151.84798095 -0.00001415 0.001309 -0.001071 nrc011 -0.012403* nrc012 -151.84799076 RS-RFO BFGS 0
14 -151.84799948 -0.00001853 0.001185 -0.000980 nrc011 -0.012534* nrc012 -151.84800836 RS-RFO BFGS 0
15 -151.84801607 -0.00001659 0.001063 -0.000887 nrc016 -0.012662* nrc012 -151.84802404 RS-RFO BFGS 0
16 -151.84803079 -0.00001472 0.000940 -0.000793 nrc016 -0.009015* nrc012 -151.84803578 RS-RFO BFGS 0
17 -151.84803999 -0.00000920 0.000853 -0.000725 nrc010 -0.012897* nrc012 -151.84804638 RS-RFO BFGS 0
18 -151.84805160 -0.00001161 0.000730 -0.000627 nrc009 -0.013052* nrc012 -151.84805707 RS-RFO BFGS 0
19 -151.84806124 -0.00000964 0.000606 -0.000527 nrc009 -0.013215* nrc012 -151.84806578 RS-RFO BFGS 0
20 -151.84806898 -0.00000774 0.000482 -0.000424 nrc009 -0.009434* nrc012 -151.84807154 RS-RFO BFGS 0
21 -151.84807318 -0.00000420 0.000393 -0.000349 nrc009 -0.013559* nrc012 -151.84807613 RS-RFO BFGS 0
22 -151.84807779 -0.00000461 0.000269 -0.000242 nrc011 -0.013839* nrc012 -151.84807980 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.6707E-03 1.2000E-03 No + 6.3419E-05 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 3.4684E-03 1.8000E-03 No + 2.4178E-04 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.435694 -1.308889 0.007388
C2 1.435978 -1.310159 -0.014380
C3 -1.434911 1.309199 -0.033936
C4 1.434845 1.309967 0.037998
H5 -2.854209 -2.774019 0.091177
H6 2.854227 -2.777760 -0.044810
H7 -2.852692 2.775215 0.047487
H8 2.850208 2.777753 -0.058700
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.759736 -0.692634 0.003910
C2 0.759887 -0.693307 -0.007610
C3 -0.759322 0.692798 -0.017958
C4 0.759288 0.693205 0.020108
H5 -1.510382 -1.467948 0.048249
H6 1.510392 -1.469927 -0.023713
H7 -1.509580 1.468580 0.025129
H8 1.508265 1.469924 -0.031063
--
--- Stop Module: slapaf at Thu Dec 28 10:38:54 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:54 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:55 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
--- Module seward spent 1 second ---
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:55 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:55 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:55 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:55 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:55 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:56 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:56 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500854 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015009 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
9 -151.84789489 -0.00002036 0.001852 -0.001397 nrc011 -0.011708* nrc012 -151.84790870 RS-RFO BFGS 0
10 -151.84792118 -0.00002629 0.001675 -0.001312 nrc011 -0.011986* nrc012 -151.84793371 RS-RFO BFGS 0
11 -151.84794503 -0.00002385 0.001530 -0.001224 nrc011 -0.012169* nrc012 -151.84795649 RS-RFO BFGS 0
12 -151.84796680 -0.00002176 0.001399 -0.001135 nrc011 -0.008675* nrc012 -151.84797421 RS-RFO BFGS 0
13 -151.84798095 -0.00001415 0.001309 -0.001071 nrc011 -0.012403* nrc012 -151.84799076 RS-RFO BFGS 0
14 -151.84799948 -0.00001853 0.001185 -0.000980 nrc011 -0.012534* nrc012 -151.84800836 RS-RFO BFGS 0
15 -151.84801607 -0.00001659 0.001063 -0.000887 nrc016 -0.012662* nrc012 -151.84802404 RS-RFO BFGS 0
16 -151.84803079 -0.00001472 0.000940 -0.000793 nrc016 -0.009015* nrc012 -151.84803578 RS-RFO BFGS 0
17 -151.84803999 -0.00000920 0.000853 -0.000725 nrc010 -0.012897* nrc012 -151.84804638 RS-RFO BFGS 0
18 -151.84805160 -0.00001161 0.000730 -0.000627 nrc009 -0.013052* nrc012 -151.84805707 RS-RFO BFGS 0
19 -151.84806124 -0.00000964 0.000606 -0.000527 nrc009 -0.013215* nrc012 -151.84806578 RS-RFO BFGS 0
20 -151.84806898 -0.00000774 0.000482 -0.000424 nrc009 -0.009434* nrc012 -151.84807154 RS-RFO BFGS 0
21 -151.84807318 -0.00000420 0.000393 -0.000349 nrc009 -0.013559* nrc012 -151.84807613 RS-RFO BFGS 0
22 -151.84807779 -0.00000461 0.000269 -0.000242 nrc011 -0.013839* nrc012 -151.84807980 RS-RFO BFGS 0
23 -151.84808035 -0.00000256 0.000144 -0.000131 nrc016 -0.014198* nrc012 -151.84808142 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.7428E-03 1.2000E-03 No + 3.3906E-05 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 3.5530E-03 1.8000E-03 No + 1.3114E-04 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.435888 -1.308739 0.006385
C2 1.436144 -1.309962 -0.013168
C3 -1.435144 1.309033 -0.034807
C4 1.435104 1.309838 0.038785
H5 -2.854337 -2.773680 0.094882
H6 2.854393 -2.777472 -0.047987
H7 -2.852863 2.774693 0.054507
H8 2.850364 2.777197 -0.066413
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.759839 -0.692555 0.003379
C2 0.759974 -0.693202 -0.006968
C3 -0.759445 0.692710 -0.018419
C4 0.759424 0.693136 0.020524
H5 -1.510450 -1.467768 0.050210
H6 1.510480 -1.469775 -0.025393
H7 -1.509670 1.468304 0.028844
H8 1.508348 1.469629 -0.035144
--
--- Stop Module: slapaf at Thu Dec 28 10:38:56 2023 /rc=_RC_CONTINUE_LOOP_ ---
*** files: 360.geo.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: seward at Thu Dec 28 10:38:56 2023 ---
--- Stop Module: seward at Thu Dec 28 10:38:57 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
--- Module seward spent 1 second ---
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: rasscf at Thu Dec 28 10:38:57 2023 ---
--- Stop Module: rasscf at Thu Dec 28 10:38:57 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.rasscf.molden 360.RasOrb 360.RasOrb.1 360.rasscf.h5 360.SpdOrb.1 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:57 2023 ---
--- Stop Module: slapaf at Thu Dec 28 10:38:57 2023 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: 360.slapaf.h5 xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: alaska at Thu Dec 28 10:38:57 2023 ---
--- Stop Module: alaska at Thu Dec 28 10:38:58 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/qjq/openmolcas
*** symbolic link created: INPORB -> 360.RasOrb
--- Start Module: slapaf at Thu Dec 28 10:38:58 2023 ---
++ Constraints section
CONSTRAINTS
********************************************************************************
IRC = TRANSVERSE
VALUES
IRC = 1.500000000000000E-002
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
IRC : Hyperplane distance = 0.01500947 au (weighted/sqrt(total weight)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.015009 0.015000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -151.84750543 -0.00272356 0.007758 0.004625 nrc014 -0.014050* nrc008 -151.84758463 RS-RFO BFGS 0
2 -151.84754982 -0.00004439 0.005928 -0.003676 nrc013 -0.013869* nrc008 -151.84761136 RS-RFO BFGS 0
3 -151.84765987 -0.00011005 0.004562 -0.002900 nrc013 -0.009583* nrc008 -151.84769380 RS-RFO BFGS 0
4 -151.84772210 -0.00006223 0.003775 -0.002399 nrc013 -0.006639* nrc008 -151.84774203 RS-RFO BFGS 0
5 -151.84775951 -0.00003741 0.003298 -0.002083 nrc013 -0.009137* nrc008 -151.84778401 RS-RFO BFGS 0
6 -151.84780460 -0.00004509 0.002739 -0.001686 nrc013 -0.009866* nrc012 -151.84782492 RS-RFO BFGS 0
7 -151.84784228 -0.00003769 0.002317 -0.001536 nrc013 -0.010777* nrc012 -151.84785948 RS-RFO BFGS 0
8 -151.84787453 -0.00003225 0.002014 -0.001456 nrc011 -0.007980* nrc012 -151.84788516 RS-RFO BFGS 0
9 -151.84789489 -0.00002036 0.001852 -0.001397 nrc011 -0.011708* nrc012 -151.84790870 RS-RFO BFGS 0
10 -151.84792118 -0.00002629 0.001675 -0.001312 nrc011 -0.011986* nrc012 -151.84793371 RS-RFO BFGS 0
11 -151.84794503 -0.00002385 0.001530 -0.001224 nrc011 -0.012169* nrc012 -151.84795649 RS-RFO BFGS 0
12 -151.84796680 -0.00002176 0.001399 -0.001135 nrc011 -0.008675* nrc012 -151.84797421 RS-RFO BFGS 0
13 -151.84798095 -0.00001415 0.001309 -0.001071 nrc011 -0.012403* nrc012 -151.84799076 RS-RFO BFGS 0
14 -151.84799948 -0.00001853 0.001185 -0.000980 nrc011 -0.012534* nrc012 -151.84800836 RS-RFO BFGS 0
15 -151.84801607 -0.00001659 0.001063 -0.000887 nrc016 -0.012662* nrc012 -151.84802404 RS-RFO BFGS 0
16 -151.84803079 -0.00001472 0.000940 -0.000793 nrc016 -0.009015* nrc012 -151.84803578 RS-RFO BFGS 0
17 -151.84803999 -0.00000920 0.000853 -0.000725 nrc010 -0.012897* nrc012 -151.84804638 RS-RFO BFGS 0
18 -151.84805160 -0.00001161 0.000730 -0.000627 nrc009 -0.013052* nrc012 -151.84805707 RS-RFO BFGS 0
19 -151.84806124 -0.00000964 0.000606 -0.000527 nrc009 -0.013215* nrc012 -151.84806578 RS-RFO BFGS 0
20 -151.84806898 -0.00000774 0.000482 -0.000424 nrc009 -0.009434* nrc012 -151.84807154 RS-RFO BFGS 0
21 -151.84807318 -0.00000420 0.000393 -0.000349 nrc009 -0.013559* nrc012 -151.84807613 RS-RFO BFGS 0
22 -151.84807779 -0.00000461 0.000269 -0.000242 nrc011 -0.013839* nrc012 -151.84807980 RS-RFO BFGS 0
23 -151.84808035 -0.00000256 0.000144 -0.000131 nrc016 -0.014198* nrc012 -151.84808142 RS-RFO BFGS 0
24 -151.84808098 -0.00000063 0.000038 0.000022 nrc013 -0.002520 nrc012 -151.84808102 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 5.1350E-04 1.2000E-03 Yes + 8.9523E-06 3.0000E-04 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 7.9093E-04 1.8000E-03 Yes + 2.2477E-05 4.5000E-04 Yes +
+-----+----------------------------------+----------------------------------+
Geometry is converged in 24 iterations to a Constrained Minimum Structure
*****************************************************************************************************************
*****************************************************************************************************************
++ IRC/Minimum Energy Path Information
Last IRC/MEP step (in weighted coordinates / sqrt(total weight))
--------------------------------------------------------
Residual gradient size: 0.008576 hartree/bohr
Angle with constraint surface: 0.402764 degrees
Path angle: 72.173697 degrees
Path length: 0.055878 bohr
IRC(backward)-search terminated due to problematic constraint!
Cumul.
Point Length (bohr) Energy
---------------------------------
0 0.000000 -151.84232729
1 -0.015008 -151.84264179
2 -0.045632 -151.84478188
3 -0.101510 -151.84808098
--
++ Geometry section
********************************************************************************
Geometrical information of the final structure
********************************************************************************
NOTE: on convergence the final predicted structure will be printed here.
This is not identical to the structure printed in the head of the output.
*********************************************************
* Nuclear coordinates of the final structure / Bohr *
*********************************************************
ATOM X Y Z
C1 -1.441319 -1.302578 0.014856
C2 1.441621 -1.309149 -0.030754
C3 -1.438289 1.304509 -0.062952
C4 1.439490 1.306336 0.072843
H5 -2.862122 -2.763482 0.189408
H6 2.863390 -2.774225 -0.089164
H7 -2.858069 2.766772 0.109049
H8 2.853499 2.773017 -0.136920
*********************************************************
* Nuclear coordinates of the final structure / Angstrom *
*********************************************************
ATOM X Y Z
C1 -0.762713 -0.689295 0.007862
C2 0.762873 -0.692772 -0.016274
C3 -0.761110 0.690317 -0.033313
C4 0.761745 0.691283 0.038547
H5 -1.514570 -1.462372 0.100230
H6 1.515241 -1.468056 -0.047184
H7 -1.512425 1.464113 0.057706
H8 1.510007 1.467418 -0.072455
--
--- Stop Module: slapaf at Thu Dec 28 10:38:58 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: 360.geo.molden 360.irc.molden 360.mep.molden 360.slapaf.h5 360.structure 360.Opt.xyz xmldump
saved to directory /home/qjq/openmolcas
>>> END DO
.##################.
.# Happy landing! #.
.##################.
Timing: Wall=94.69 User=56.13 System=33.67
******************************************************************************************
*** WorkDir at /run/media/qjq/7b8d2ff1-adb9-4c91-88a9-f77498e588fa/scratch/360 removed ***
******************************************************************************************Offline
#2 2023-12-28 10:43:26
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: IRC(forward)-search terminated due to problematic constraint
That usually happens close to a minimum or some kind of "singular" structure. It's not necessarily something to be worried about, and it may be that you can consider the path complete. Although the mathematical path ends at a minimum, you cannot expect the IRC calculation to find a minimum, because the path points are obtained at fixed distances, and it would be quite a coincidence to end up exactly at a minimum. You could try to compute a path with shorter steps (either starting from the TS, or continuing from your last point, but in the latter case it would be with the MEP keyword), if you really want more accuracy.
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#3 2024-01-01 07:21:21
- ABQTrap
- Member
- Registered: 2023-03-19
- Posts: 24
Re: IRC(forward)-search terminated due to problematic constraint
Ignacio wrote:
That usually happens close to a minimum or some kind of "singular" structure. It's not necessarily something to be worried about, and it may be that you can consider the path complete. Although the mathematical path ends at a minimum, you cannot expect the IRC calculation to find a minimum, because the path points are obtained at fixed distances, and it would be quite a coincidence to end up exactly at a minimum. You could try to compute a path with shorter steps (either starting from the TS, or continuing from your last point, but in the latter case it would be with the MEP keyword), if you really want more accuracy.
Dear Ignacio, when I perform my own IRC calculation, the output file showed "IRC(backward)-search terminated due to small gradient", please check the output below. Is this IRC job OK? Should I worry about the output? Thanks a lot.
*****************************************************************************************************************
++ IRC/Minimum Energy Path Information
Last IRC/MEP step (in weighted coordinates / sqrt(total weight))
--------------------------------------------------------
Residual gradient size: 0.000090 hartree/bohr
Angle with constraint surface: 99.007305 degrees
Path angle: 75.748668 degrees
Path curvature: 15.548972 bohr^(-1)
Path length: 0.085026 bohr
IRC(backward)-search terminated due to small gradient!
Cumul.
Point Length (bohr) Energy Curvature
--------------------------------------------
0 0.000000 -436.22934167 0.000000
1 -0.050022 -436.22954107 -0.000000
2 -0.148871 -436.23043667 3.763980
3 -0.233897 -436.23067076 15.548972Offline
#4 2024-01-01 10:51:02
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: IRC(forward)-search terminated due to problematic constraint
That means the last structure is quite close to a minimum, nothing to worry about.
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#5 2024-01-02 01:50:53
- ABQTrap
- Member
- Registered: 2023-03-19
- Posts: 24
Re: IRC(forward)-search terminated due to problematic constraint
Ignacio wrote:
That means the last structure is quite close to a minimum, nothing to worry about.
Thank you Ignacio, and Happy New Year!
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