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#1 2019-12-25 08:44:38
- shuoshuo
- Member
- From: Beijing Normal University
- Registered: 2017-10-18
- Posts: 35
[SOLVED] Problem in Track Root
Dear Molcas experts,
I'm using Track keyword in SLAPAF to follow a state. But I found it problematic. Take additional test case 391 as an example, openmolcas call MCLR and ALASKA twice when root flips, first time for the root been followed, next time for the root specified by rlxroot in the inputfile. The following SLAPAF seems use the second result, which is not the root desired.
https://drive.google.com/drive/folders/ … sp=sharing
>>> EXPORT MOLCAS_REDUCE_PRT = NO
&GATEWAY
COORD = C3H6N.xyz
BASIS = 3-21G
GROUP = NoSym
NoCD
>>> DOWHILE
&SEWARD
&RASSCF
FileOrb = StartOrb
RAS2 = 4
Charge = 1
nActEl = 4
CIRoot = 2 2 1
RlxRoot = 2
&SLAPAF
Track
Thrsholds = 0.05 0.02
>>> ENDDO 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: 18.09
OPENMOLCASO
OPE tag: 441-ge3cf8a6
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 py2.04 *
* build 49918cf5dc0c09e6b50f940acfdbc4b0 *
* (after the EMIL interpreter by V. Veryazov) *
*************************************************
configuration info
------------------
C Compiler ID: Intel
C flags: -std=gnu99
Fortran Compiler ID: Intel
Fortran flags: -fpp -i8 -r8 -heap-arrays
Definitions: _MOLCAS_;_I8_;_LINUX_;_MKL_
Parallel: OFF (GA=OFF)
---------------------------------------------------------------------------
|
| Project: additional391
| Submitted from: /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
| Scratch area: /scratch/cui03/additional391
| Save outputs to: /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
| Molcas: /home/cui03/bin/openmolcas
|
| Scratch area is NOT empty
|
| MOLCAS_DRIVER = /home/cui03/bin/pymolcas
| MOLCAS_NPROCS = 1
| MOLCAS_PRINT = NORMAL
| MOLCAS_REDUCE_PRT = NO
| MOLCAS_SOURCE = /home/cui03/bin/openmolcas/
| MOLCAS_STRUCTURE = 0
|
---------------------------------------------------------------------------
++ --------- Input file ---------
>>> EXPORT MOLCAS_REDUCE_PRT = NO
&GATEWAY
COORD = C3H6N.xyz
BASIS = 3-21G
GROUP = NoSym
NoCD
>>> DO WHILE
&SEWARD
&RASSCF
FileOrb = StartOrb
RAS2 = 4
Charge = 1
nActEl = 4
CIRoot = 2 2 1
RlxRoot = 2
&SLAPAF
Track
Thrsholds = 0.05 0.02
>>> END DO
-- ----------------------------------
>>> EXPORT MOLCAS_REDUCE_PRT = NO
--- Start Module: gateway at Wed Dec 25 22:57:14 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GATEWAY
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ 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: N.3-21G.........
Electronic valence basis set:
------------------
Associated Effective Charge 7.000000 au
Associated Actual Charge 7.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 6 3 X
p 3 2 X
Basis set label: C.3-21G.........
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 3 X
p 3 2 X
Basis set label: H.3-21G.........
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 2 X
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 N1 -0.218433 0.068125 -0.102026 -0.115590 0.036050 -0.053990
2 C2 0.143657 -0.723765 2.664023 0.076020 -0.383000 1.409740
3 C3 2.233184 0.619509 3.941251 1.181750 0.327830 2.085620
4 C4 2.785305 -0.033505 6.403734 1.473920 -0.017730 3.388710
5 H5 -1.236240 1.759486 -1.127222 -0.654190 0.931080 -0.596500
6 H6 0.517993 -1.095512 -1.187542 0.274110 -0.579720 -0.628420
7 H7 -1.466371 -1.458472 3.701010 -0.775970 -0.771790 1.958490
8 H8 2.498312 2.171806 2.831906 1.322050 1.149270 1.498580
9 H9 1.399380 -1.136406 7.372653 0.740520 -0.601360 3.901440
10 H10 4.493995 0.747632 7.203636 2.378120 0.395630 3.812000
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 N1 2 C2 3 C3 4 C4 5 H5 6 H6
1 N1 0.000000
2 C2 2.899866 0.000000
3 C3 4.760519 2.793174 0.000000
4 C4 7.166428 4.630357 2.606739 0.000000
5 H5 2.224333 4.737529 6.247068 8.723699 0.000000
6 H6 1.753487 3.887527 5.673419 7.993499 3.351416 0.000000
7 H7 4.283798 2.051177 4.249991 5.235647 5.806895 5.288419
8 H8 4.518201 3.735896 1.926282 4.207578 5.458166 5.545538
9 H9 7.742031 4.890635 3.943728 2.018906 9.358448 8.605548
10 H10 8.720173 6.457441 3.971252 2.041970 10.161822 9.466659
7 H7 8 H8 9 H9 10 H10
7 H7 0.000000
8 H8 5.445454 0.000000
9 H9 4.668749 5.724535 0.000000
10 H10 7.256807 5.012289 3.626956 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 N1 2 C2 3 C3 4 C4 5 H5 6 H6
1 N1 0.000000
2 C2 1.534543 0.000000
3 C3 2.519158 1.478084 0.000000
4 C4 3.792310 2.450279 1.379427 0.000000
5 H5 1.177067 2.506993 3.305806 4.616383 0.000000
6 H6 0.927905 2.057191 3.002244 4.229978 1.773493 0.000000
7 H7 2.266888 1.085436 2.248998 2.770585 3.072877 2.798511
8 H8 2.390929 1.976951 1.019345 2.226554 2.888337 2.934572
9 H9 4.096906 2.588013 2.086931 1.068359 4.952278 4.553860
10 H10 4.614517 3.417131 2.101496 1.080564 5.377405 5.009540
7 H7 8 H8 9 H9 10 H10
7 H7 0.000000
8 H8 2.881610 0.000000
9 H9 2.470596 3.029293 0.000000
10 H10 3.840137 2.652389 1.919303 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 C2 1 N1 5 H5 134.78
2 C2 1 N1 6 H6 110.91
5 H5 1 N1 6 H6 114.30
1 N1 2 C2 3 C3 113.47
1 N1 2 C2 7 H7 118.82
3 C3 2 C2 7 H7 121.89
2 C2 3 C3 4 C4 118.03
2 C2 3 C3 8 H8 103.13
4 C4 3 C3 8 H8 135.79
3 C3 4 C4 9 H9 116.41
3 C3 4 C4 10 H10 116.84
9 H9 4 C4 10 H10 126.54
***************************************************************
* Valence Dihedral Angles / Degree *
***************************************************************
Atom centers Phi1 Phi2 Theta
5 H5 1 N1 2 C2 7 H7 134.78 118.82 71.89
6 H6 1 N1 2 C2 7 H7 110.91 118.82 -106.53
3 C3 2 C2 1 N1 5 H5 113.47 134.78 -81.77
3 C3 2 C2 1 N1 6 H6 113.47 110.91 99.81
1 N1 2 C2 3 C3 4 C4 113.47 118.03 -177.29
1 N1 2 C2 3 C3 8 H8 113.47 103.13 19.38
7 H7 2 C2 3 C3 8 H8 121.89 103.13 -133.37
4 C4 3 C3 2 C2 7 H7 118.03 121.89 29.96
2 C2 3 C3 4 C4 9 H9 118.03 116.41 -14.37
2 C2 3 C3 4 C4 10 H10 118.03 116.84 170.54
8 H8 3 C3 4 C4 9 H9 135.79 116.41 142.02
8 H8 3 C3 4 C4 10 H10 135.79 116.84 -33.07
--
Nuclear Potential Energy 107.30005989 au
--- Stop Module: gateway at Wed Dec 25 22:57:29 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
--- Module gateway spent 14 seconds ---
--- Start Module: seward at Wed Dec 25 22:57:29 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
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 107.30005989 au
Basis set specifications :
Symmetry species a
Basis functions 48
Input file to MOLDEN was generated!
--- Stop Module: seward at Wed Dec 25 22:57:40 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: additional391.GssOrb additional391.guessorb.h5 additional391.guessorb.molden xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
--- Module seward spent 11 seconds ---
*** symbolic link created: INPORB -> additional391.GssOrb
--- Start Module: rasscf at Wed Dec 25 22:57:40 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
###############################################################################
###############################################################################
### ###
### ###
### 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 seward 4.2.0 , Wed Dec 25 22:57:29 2019
OrdInt status: non-squared
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 N1 -0.11559000 0.03605000 -0.05399000
2 C2 0.07602000 -0.38300000 1.40974000
3 C3 1.18175000 0.32783000 2.08562000
4 C4 1.47392000 -0.01773000 3.38871000
5 H5 -0.65419000 0.93108000 -0.59650000
6 H6 0.27411000 -0.57972000 -0.62842000
7 H7 -0.77597000 -0.77179000 1.95849000
8 H8 1.32205000 1.14927000 1.49858000
9 H9 0.74052000 -0.60136000 3.90144000
10 H10 2.37812000 0.39563000 3.81200000
-----------------------------------------------------
Nuclear repulsion energy = 107.30005989
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 26
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 13
Number of active orbitals 4
Number of secondary orbitals 31
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 13
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Secondary orbitals 31
Deleted orbitals 0
Number of basis functions 48
--
++ CI expansion specifications:
----------------------------
Number of CSFs 20
Number of determinants 21
Number of root(s) required 2
Root chosen for geometry opt. 2
CI roots used 1 2
weights 0.500 0.500
highest root included in the CI 2
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:
/home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391/StartOrb
Title: RASSCF average (pseudo-natural) orbitals
Total molecular charge 1.00
************************************************************************************************************************
* *
* 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 0 -170.17507386 0.00E+00 0.81E-06 12 17 1 0.11E-06 0.15 0.00 SX NO 0:00:00
2 1 2 0 -170.17507386 -0.22E-11 0.58E-06 12 17 1 0.85E-07 0.15 0.00 SX NO 0:00:00
3 1 2 0 -170.17507386 -0.65E-12 0.43E-06 12 17 1 0.63E-07 0.15 0.00 SX NO 0:00:00
4 1 2 0 -170.17507386 -0.20E-12 0.31E-06 12 17 1 0.46E-07 0.15 0.00 SX NO 0:00:00
Convergence after 4 iterations
5 1 2 0 -170.17507386 0.14E-12 0.31E-06 6 15 1 -0.35E-07 0.15 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= -170.178218
conf/sym 1111 Coeff Weight
1 2200 -0.61313 0.37592
4 u2d0 -0.74097 0.54903
6 2020 0.11484 0.01319
8 2002 0.07555 0.00571
10 udud -0.17354 0.03012
15 uudd -0.06906 0.00477
17 u0d2 -0.13180 0.01737
printout of CI-coefficients larger than 0.05 for root 2
energy= -170.171930
conf/sym 1111 Coeff Weight
1 2200 -0.75556 0.57088
4 u2d0 0.59823 0.35788
6 2020 0.15024 0.02257
8 2002 0.09122 0.00832
10 udud 0.14749 0.02175
15 uudd 0.06773 0.00459
17 u0d2 0.10804 0.01167
Natural orbitals and occupation numbers for root 1
sym 1: 1.770615 1.889170 0.255389 0.084826
Natural orbitals and occupation numbers for root 2
sym 1: 1.907294 1.875567 0.152747 0.064392
************************************************************************************************************************
* *
* Final results *
* *
************************************************************************************************************************
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 26
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 13
Number of active orbitals 4
Number of secondary orbitals 31
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 13
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Secondary orbitals 31
Deleted orbitals 0
Number of basis functions 48
--
++ CI expansion specifications:
----------------------------
Number of CSFs 20
Number of determinants 21
Number of root(s) required 2
CI roots used 1 2
weights 0.500 0.500
highest root included in the CI 2
Root passed to geometry opt. 2
--
++ Final optimization conditions:
------------------------------
Average CI energy -170.17507386
RASSCF energy for state 2 -170.17193019
Super-CI energy -0.00000000
RASSCF energy change 0.00000000
Max change in MO coefficients -0.119E-05
Max non-diagonal density matrix element 0.312E-06
Maximum BLB matrix element -0.349E-07
(orbital pair 6, 15 in symmetry 1)
Norm of electronic gradient 0.799E-01
--
Final state energy(ies):
------------------------
:: RASSCF root number 1 Total energy: -170.17821753
:: RASSCF root number 2 Total energy: -170.17193019
++ 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 -15.7778 -11.5067 -11.4096 -11.4068 -1.4158 -1.2822 -1.1174 -0.9984 -0.9009 -0.8808
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 N1 1s 0.9857 -0.0002 -0.0000 -0.0001 -0.2032 0.0729 -0.0511 0.0079 -0.0308 0.0073
2 N1 2s 0.0986 0.0000 -0.0001 -0.0005 0.1907 -0.0675 0.0496 -0.0105 0.0196 -0.0092
3 N1 *s -0.0526 0.0064 0.0008 0.0015 0.6154 -0.2450 0.1854 -0.0252 0.1377 -0.0244
4 N1 2px 0.0005 0.0003 -0.0001 -0.0001 0.0292 -0.0004 0.0053 -0.0379 -0.1894 0.0926
5 N1 *px -0.0025 -0.0001 0.0009 0.0005 0.0243 0.0032 -0.0042 -0.0225 -0.1856 0.1014
6 N1 2py -0.0010 -0.0006 -0.0003 -0.0000 -0.0448 0.0220 -0.0138 -0.0269 0.2940 -0.1566
7 N1 *py 0.0040 0.0015 0.0011 0.0000 -0.0386 0.0151 0.0020 -0.0367 0.2877 -0.1794
8 N1 2pz 0.0006 0.0002 0.0002 -0.0002 0.0006 0.0501 -0.1403 0.0832 0.1624 0.2213
9 N1 *pz -0.0042 0.0053 0.0009 0.0012 0.0161 0.0229 -0.1077 0.0782 0.1352 0.2423
10 C2 1s -0.0004 0.9872 -0.0016 0.0014 -0.0944 -0.0763 0.1406 -0.0828 0.0098 -0.0071
11 C2 2s -0.0013 0.0958 0.0024 -0.0009 0.1057 0.0886 -0.1540 0.0892 -0.0131 0.0040
12 C2 *s 0.0117 -0.0640 -0.0232 0.0014 0.1845 0.1536 -0.4046 0.3035 -0.0211 -0.0082
13 C2 2px -0.0001 -0.0001 0.0003 -0.0005 0.0012 0.0551 0.0030 -0.1747 -0.0440 -0.0078
14 C2 *px -0.0002 -0.0057 -0.0092 0.0010 0.0024 0.0027 0.0020 -0.1034 -0.0232 0.0126
15 C2 2py -0.0000 0.0010 0.0002 -0.0000 0.0364 0.0381 -0.0316 -0.0937 0.0485 0.0334
16 C2 *py 0.0043 -0.0082 -0.0063 0.0003 0.0145 0.0190 -0.0294 -0.0441 0.0294 0.0211
17 C2 2pz -0.0007 -0.0003 -0.0001 -0.0006 -0.0559 0.0826 -0.0356 0.0172 -0.0857 -0.2247
18 C2 *pz -0.0107 -0.0028 -0.0068 0.0015 0.0080 0.0136 -0.0386 0.0529 -0.0542 -0.1107
19 C3 1s 0.0001 -0.0022 -0.9859 0.0491 -0.0451 -0.1634 0.0053 0.1141 0.0136 0.0261
20 C3 2s 0.0003 -0.0028 -0.0987 0.0017 0.0500 0.1776 -0.0036 -0.1185 -0.0131 -0.0258
21 C3 *s -0.0046 0.0182 0.0800 0.0192 0.0881 0.3725 -0.0344 -0.3979 -0.0574 -0.0996
22 C3 2px 0.0003 0.0006 0.0014 -0.0004 -0.0317 -0.0338 0.1053 -0.0266 0.0463 0.0674
23 C3 *px -0.0001 -0.0117 -0.0095 0.0030 -0.0085 -0.0402 0.0244 0.0136 0.0268 0.0385
24 C3 2py 0.0004 0.0006 0.0005 0.0007 -0.0073 -0.0271 -0.0015 -0.1121 0.0589 0.1170
25 C3 *py -0.0018 -0.0046 -0.0080 -0.0041 0.0088 -0.0157 -0.0149 -0.0605 0.0399 0.0985
26 C3 2pz 0.0004 0.0006 -0.0002 -0.0019 -0.0140 0.0579 0.1617 0.1201 -0.0327 -0.0837
27 C3 *pz 0.0016 -0.0098 0.0052 0.0139 0.0020 0.0172 0.0441 0.0735 -0.0431 -0.0823
28 C4 1s -0.0001 -0.0015 0.0495 0.9856 -0.0158 -0.1256 -0.1438 -0.0746 -0.0208 -0.0381
29 C4 2s -0.0007 -0.0014 0.0083 0.0962 0.0207 0.1431 0.1556 0.0793 0.0191 0.0360
30 C4 *s 0.0006 0.0041 -0.0278 -0.0679 0.0226 0.2634 0.4031 0.2446 0.1000 0.1841
31 C4 2px 0.0004 0.0003 -0.0005 -0.0004 -0.0106 -0.0360 0.0099 -0.0257 0.0663 0.1431
32 C4 *px -0.0019 -0.0003 0.0076 0.0029 0.0022 -0.0051 -0.0027 -0.0354 0.0490 0.1025
33 C4 2py 0.0001 0.0003 0.0002 0.0001 0.0065 0.0242 0.0145 -0.0456 0.0138 0.0549
34 C4 *py -0.0005 0.0010 -0.0009 -0.0020 0.0056 0.0126 0.0069 -0.0194 0.0100 0.0527
35 C4 2pz 0.0004 0.0007 -0.0015 -0.0006 -0.0149 -0.0859 -0.0181 0.0812 0.0502 0.1224
36 C4 *pz -0.0017 -0.0037 0.0125 0.0083 0.0081 -0.0124 -0.0212 0.0311 0.0112 0.0512
37 H5 1s 0.0010 -0.0008 -0.0003 -0.0000 0.0657 -0.0339 0.0445 -0.0222 0.1554 -0.1445
38 H5 *s 0.0046 0.0004 0.0003 0.0001 0.0188 -0.0137 0.0212 -0.0127 0.1217 -0.1057
39 H6 1s 0.0009 -0.0002 0.0002 -0.0002 0.1368 -0.0684 0.0934 -0.0390 -0.2290 -0.0069
40 H6 *s 0.0101 0.0041 -0.0001 0.0004 -0.0041 -0.0128 0.0321 -0.0172 -0.1099 -0.0084
41 H7 1s -0.0003 -0.0017 0.0012 -0.0001 0.0356 0.0425 -0.1040 0.1583 -0.0265 -0.0667
42 H7 *s 0.0015 0.0116 -0.0007 -0.0005 -0.0083 0.0025 -0.0170 0.0588 -0.0118 -0.0400
43 H8 1s -0.0003 -0.0015 0.0023 -0.0008 0.0273 0.0813 -0.0331 -0.1795 0.0359 0.0676
44 H8 *s 0.0031 0.0008 -0.0117 0.0030 -0.0092 -0.0024 0.0008 -0.0634 0.0264 0.0234
45 H9 1s -0.0006 -0.0003 0.0015 -0.0015 0.0085 0.0644 0.0881 0.1034 0.0025 -0.0053
46 H9 *s 0.0004 0.0009 0.0023 0.0129 -0.0023 0.0020 0.0164 0.0404 0.0052 0.0008
47 H10 1s 0.0001 -0.0003 0.0005 -0.0015 0.0051 0.0522 0.0981 0.0565 0.0614 0.1406
48 H10 *s 0.0014 0.0014 -0.0021 0.0118 -0.0065 -0.0076 0.0238 0.0259 0.0297 0.0711
Orbital 11 12 13 14 15 16 17 18 19 20
Energy -0.8403 -0.7940 -0.7443 0.0000 0.0000 0.0000 0.0000 0.0063 0.0976 0.1242
Occ. No. 2.0000 2.0000 2.0000 1.4997 1.8869 0.5361 0.0772 0.0000 0.0000 0.0000
1 N1 1s -0.0056 0.0219 -0.0066 0.0051 0.0064 -0.0153 -0.0055 0.1434 -0.0122 -0.0082
2 N1 2s 0.0041 -0.0155 0.0031 -0.0012 -0.0065 0.0163 0.0023 -0.0716 0.0044 0.0074
3 N1 *s 0.0217 -0.0928 0.0391 -0.0396 -0.0332 0.0817 0.0412 -1.2428 0.1185 0.1129
4 N1 2px 0.0520 0.0049 -0.0500 -0.4209 -0.0273 0.0235 -0.0237 0.0841 0.0214 0.0175
5 N1 *px 0.0426 -0.0013 -0.0404 -0.5336 -0.0361 0.0164 -0.0023 0.1851 0.0386 -0.0063
6 N1 2py 0.0350 0.0174 -0.0580 -0.2556 0.0059 -0.0476 -0.0326 -0.1101 -0.1061 0.0319
7 N1 *py 0.0248 0.0338 -0.0615 -0.3187 0.0147 -0.0407 -0.0293 -0.2489 -0.3178 0.0144
8 N1 2pz 0.0747 -0.1976 0.0634 -0.0273 -0.0041 0.0172 0.0035 -0.0022 0.1202 -0.1226
9 N1 *pz 0.0741 -0.2122 0.0829 -0.0467 -0.0111 0.0424 0.0265 0.0243 0.3378 -0.4213
10 C2 1s 0.0052 -0.0135 0.0425 -0.0035 -0.0194 0.0385 0.0207 -0.0503 0.0889 -0.0089
11 C2 2s -0.0048 0.0126 -0.0481 0.0062 0.0208 -0.0430 -0.0224 0.0423 -0.0591 0.0253
12 C2 *s -0.0264 0.0887 -0.1604 -0.0056 0.0709 -0.1964 -0.1479 0.3033 -0.9926 -0.1409
13 C2 2px 0.2184 -0.0333 -0.2094 0.0818 0.0851 -0.2014 -0.1228 -0.0677 0.1586 0.0820
14 C2 *px 0.1820 -0.0288 -0.1674 0.0066 0.0959 -0.2657 -0.1188 -0.1646 0.6664 0.2702
15 C2 2py 0.1351 -0.0435 -0.1031 0.0473 -0.1880 0.3469 0.2158 0.1028 0.0489 0.0718
16 C2 *py 0.1106 -0.0460 -0.1039 0.0151 -0.1938 0.4099 0.2259 0.1987 0.2036 0.1612
17 C2 2pz -0.0622 0.1633 -0.1062 0.0032 -0.0578 0.1122 0.0773 -0.1577 -0.0089 -0.1359
18 C2 *pz -0.0438 0.1333 -0.0599 -0.0413 -0.0677 0.1620 0.0976 -0.3113 0.0505 -0.4987
19 C3 1s 0.0270 0.0206 -0.0203 -0.0267 -0.0143 -0.0057 -0.0203 0.0030 0.0061 -0.0685
20 C3 2s -0.0295 -0.0258 0.0224 0.0185 0.0159 0.0082 0.0199 -0.0075 0.0081 0.0327
21 C3 *s -0.1228 -0.0792 0.0953 0.2078 0.0452 0.0093 0.0967 0.0690 -0.3688 1.0387
22 C3 2px -0.1452 -0.0389 0.1618 -0.0879 0.2383 0.0026 0.3390 0.0244 -0.0333 0.0364
23 C3 *px -0.0678 -0.0069 0.1329 -0.0905 0.2572 0.0226 0.3550 0.0117 -0.0297 -0.0102
24 C3 2py -0.1003 0.1415 0.2011 -0.0248 -0.1768 -0.0427 -0.2943 0.0046 -0.0090 0.1467
25 C3 *py -0.0474 0.1465 0.1771 -0.0395 -0.2054 -0.0733 -0.3418 -0.0020 0.0623 0.6398
26 C3 2pz -0.1116 -0.2682 0.0266 -0.0645 -0.1358 -0.0186 -0.1975 0.0089 0.0067 -0.0533
27 C3 *pz -0.0498 -0.2440 -0.0462 0.0156 -0.1257 -0.0354 -0.2300 -0.0181 0.0952 -0.3170
28 C4 1s -0.0175 -0.0080 0.0024 0.0075 -0.0002 -0.0052 0.0072 -0.0240 0.0863 -0.0167
29 C4 2s 0.0144 -0.0036 -0.0047 -0.0047 -0.0016 0.0053 -0.0087 0.0236 -0.0496 0.0099
30 C4 *s 0.0793 0.1418 0.0210 -0.0885 -0.0058 0.0254 -0.0198 0.2148 -1.0827 0.3144
31 C4 2px -0.1833 0.0757 -0.2341 0.0153 0.1252 0.1480 -0.1913 -0.0077 0.0330 0.1207
32 C4 *px -0.1676 0.0371 -0.2421 0.0333 0.1260 0.1975 -0.2732 0.0544 0.0359 0.5771
33 C4 2py -0.1763 -0.0659 -0.1209 -0.0061 -0.2141 -0.2469 0.2949 -0.0109 0.0378 0.0419
34 C4 *py -0.1376 -0.0432 -0.1443 -0.0118 -0.2223 -0.2905 0.3512 0.0050 0.1442 0.1655
35 C4 2pz 0.1513 0.2953 -0.0415 0.0418 -0.0650 -0.0959 0.1248 -0.0230 -0.1002 0.0225
36 C4 *pz 0.0823 0.1378 -0.0566 0.0685 -0.0697 -0.1204 0.1533 0.0349 -0.5155 0.0542
37 H5 1s -0.0118 0.0407 -0.0251 0.0060 0.0244 -0.0719 -0.0229 0.1504 0.0321 0.0341
38 H5 *s -0.0091 0.0343 -0.0178 0.0045 0.0358 -0.1100 -0.0337 1.0262 0.4485 -0.2059
39 H6 1s -0.0295 0.0666 -0.0138 0.0049 -0.0244 0.0641 0.0227 0.0440 -0.0094 -0.0271
40 H6 *s -0.0195 0.0462 -0.0064 -0.0012 -0.0205 0.0597 0.0308 0.3580 -0.1131 -0.4639
41 H7 1s -0.1596 0.1031 0.0635 -0.0864 0.0125 0.0285 0.0468 -0.0116 0.0113 0.0357
42 H7 *s -0.0888 0.0677 0.0580 -0.1044 0.0281 0.0098 0.0728 -0.0861 1.2014 0.6941
43 H8 1s -0.0556 0.1386 0.1633 0.0046 0.0173 -0.0028 -0.0493 -0.0304 -0.0120 -0.0605
44 H8 *s -0.0395 0.0621 0.1040 -0.0453 0.0558 0.0066 -0.0392 -0.1203 0.0830 -1.5046
45 H9 1s 0.1951 0.1007 0.1429 -0.0021 0.0143 -0.0019 0.0183 0.0153 0.0112 0.0306
46 H9 *s 0.1095 0.0848 0.0910 -0.0055 0.0297 0.0070 0.0053 -0.0703 0.9583 0.4896
47 H10 1s -0.0738 0.1099 -0.1804 0.0191 -0.0130 -0.0042 -0.0043 -0.0265 0.0583 -0.0547
48 H10 *s -0.0217 0.0871 -0.1045 0.0205 -0.0195 -0.0130 0.0089 -0.1872 0.6900 -0.8623
Orbital 21 22
Energy 0.1341 0.1447
Occ. No. 0.0000 0.0000
1 N1 1s 0.0034 0.0640
2 N1 2s -0.0055 -0.0167
3 N1 *s 0.0404 -0.8568
4 N1 2px 0.0171 -0.1387
5 N1 *px 0.0450 -0.4655
6 N1 2py 0.0145 0.2167
7 N1 *py -0.0102 0.7076
8 N1 2pz -0.0337 0.0523
9 N1 *pz -0.0409 0.2182
10 C2 1s -0.1140 0.0051
11 C2 2s 0.0560 -0.0230
12 C2 *s 1.5715 -0.1323
13 C2 2px -0.0751 0.0481
14 C2 *px -0.1145 0.1644
15 C2 2py 0.0110 0.0365
16 C2 *py 0.0475 0.0113
17 C2 2pz 0.0706 -0.0533
18 C2 *pz 0.6295 -0.2422
19 C3 1s 0.0108 0.0054
20 C3 2s 0.0011 -0.0120
21 C3 *s -0.1828 -0.0525
22 C3 2px 0.1239 -0.0023
23 C3 *px 0.5960 -0.0963
24 C3 2py 0.0940 0.0267
25 C3 *py 0.4724 0.0731
26 C3 2pz 0.0523 0.0182
27 C3 *pz 0.2357 -0.0749
28 C4 1s 0.0940 0.0102
29 C4 2s -0.0515 -0.0044
30 C4 *s -1.1922 -0.1212
31 C4 2px 0.0505 0.0280
32 C4 *px 0.1939 0.1790
33 C4 2py 0.0415 0.0313
34 C4 *py 0.1252 0.1485
35 C4 2pz -0.0462 -0.0448
36 C4 *pz -0.2583 -0.2043
37 H5 1s 0.0195 -0.0583
38 H5 *s 0.0026 -0.5966
39 H6 1s 0.0177 0.0437
40 H6 *s -0.0170 1.6104
41 H7 1s -0.0758 -0.0297
42 H7 *s -1.2620 0.3393
43 H8 1s -0.0419 -0.0285
44 H8 *s -0.4040 -0.1232
45 H9 1s 0.0886 0.0155
46 H9 *s 1.1148 0.4256
47 H10 1s -0.0107 -0.0011
48 H10 *s 0.3367 -0.0611
--
Von Neumann Entropy (Root 1) = 0.80581
Mulliken population analysis for root number: 1
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
N1 C2 C3 C4 H5 H6 H7 H8 H9 H10
1s 1.9869 1.9877 1.9881 1.9875 0.3215 0.4810 0.4633 0.4896 0.4698 0.4605
2s 0.3718 0.4049 0.4000 0.4056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2px 0.6136 0.5886 0.4960 0.5411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2pz 0.5562 0.4613 0.5980 0.5845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2py 0.5595 0.3933 0.5166 0.4401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*s 1.3056 0.9571 0.9507 1.0265 0.2329 0.0958 0.2006 0.1781 0.2286 0.2157
*px 0.7724 0.4635 0.4110 0.5779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*pz 0.6680 0.2701 0.3730 0.2985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*py 0.7495 0.4259 0.5384 0.4932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 7.5836 5.9523 6.2717 6.3551 0.5544 0.5768 0.6639 0.6677 0.6984 0.6762
N-E -0.5836 0.0477 -0.2717 -0.3551 0.4456 0.4232 0.3361 0.3323 0.3016 0.3238
Total electronic charge= 30.000000
Total charge= 1.000000
--
Expectation values of various properties for root number: 1
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= 1.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 1.0654E+00 Y= 5.1615E-01 Z= 5.1811E+00 Total= 5.3146E+00
Center of Charge (Ang)
X= 0.22180096 Y= 0.10745996 Z= 1.07867822
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.6150 0.0028 1.6392
XX= -1.8913E+01 XY= 5.3913E-01 XZ= 6.9041E+00 YY= -2.1131E+01
YZ= -2.4579E+00 ZZ= -5.4531E+00
In traceless form (Debye*Ang)
XX= -5.6214E+00 XY= 8.0869E-01 XZ= 1.0356E+01 YY= -8.9474E+00
YZ= -3.6869E+00 ZZ= 1.4569E+01
--
Von Neumann Entropy (Root 2) = 0.59521
Mulliken population analysis for root number: 2
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
N1 C2 C3 C4 H5 H6 H7 H8 H9 H10
1s 1.9869 1.9876 1.9882 1.9875 0.3173 0.4811 0.4513 0.4895 0.4698 0.4603
2s 0.3714 0.4024 0.4015 0.4054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2px 0.6382 0.5141 0.4861 0.5434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2pz 0.5544 0.4590 0.6024 0.5671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2py 0.6285 0.4238 0.5152 0.4294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*s 1.3045 0.9556 0.9517 1.0254 0.2292 0.0964 0.1982 0.1783 0.2286 0.2154
*px 0.8546 0.4576 0.3994 0.5815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*pz 0.6635 0.2534 0.3681 0.2790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*py 0.7882 0.3931 0.5366 0.4804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 7.7900 5.8466 6.2490 6.2991 0.5465 0.5775 0.6495 0.6678 0.6983 0.6757
N-E -0.7900 0.1534 -0.2490 -0.2991 0.4535 0.4225 0.3505 0.3322 0.3017 0.3243
Total electronic charge= 30.000000
Total charge= 1.000000
--
Expectation values of various properties for root number: 2
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= 1.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 1.8297E+00 Y= 2.4727E-01 Z= 7.1827E+00 Total= 7.4162E+00
Center of Charge (Ang)
X= 0.38093635 Y= 0.05147928 Z= 1.49539926
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.6150 0.0028 1.6392
XX= -1.8681E+01 XY= 2.9797E-01 XZ= 6.1549E+00 YY= -2.1000E+01
YZ= -2.3167E+00 ZZ= -7.1171E+00
In traceless form (Debye*Ang)
XX= -4.6222E+00 XY= 4.4695E-01 XZ= 9.2323E+00 YY= -8.1013E+00
YZ= -3.4750E+00 ZZ= 1.2723E+01
--
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
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
Natural orbitals for root 2 are written to the RASORB.2 file
Spin density orbitals for root 1 are written to the SPDORB.1 file
Spin density orbitals for root 2 are written to the SPDORB.2 file
--- Stop Module: rasscf at Wed Dec 25 22:57:42 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: additional391.rasscf.molden additional391.rasscf.molden.1 additional391.rasscf.molden.2 additional391.RasOrb additional391.RasOrb.1 additional391.RasOrb.2
additional391.rasscf.h5 additional391.SpdOrb.1 additional391.SpdOrb.2 xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
--- Module rasscf spent 1 second ---
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: slapaf at Wed Dec 25 22:57:42 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
[ process 0]: xquit (rc = 65): _INVOKED_OTHER_MODULE_
--- Stop Module: slapaf at Wed Dec 25 22:57:42 2019 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: additional391.slapaf.h5 xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: rassi at Wed Dec 25 22:57:42 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSI
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
********************************************************************************
* *
* General data section *
* *
********************************************************************************
Specific data for JOBIPH file
JOBIPH
-------------------------------------
Header from SEWARD:
Integrals generated by seward 4.2.0 , Wed Dec 25 22:57:29 2019
CASSCF title (first line only):
(No title given)
STATE IRREP: 1
SPIN MULTIPLICITY: 1
ACTIVE ELECTRONS: 4
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 20
Specific data for JOBIPH file
JOBIPH
-------------------------------------
Header from SEWARD:
Integrals generated by seward 4.2.0 , Wed Dec 25 22:57:29 2019
CASSCF title (first line only):
(No title given)
STATE IRREP: 1
SPIN MULTIPLICITY: 1
ACTIVE ELECTRONS: 4
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 20
###############################################################################
###############################################################################
### ###
### ###
### WARNING: Requested integrals are missing. ###
### ###
### ###
###############################################################################
###############################################################################
SO-Property name, and component:ANGMOM 1
This record cannot be found. Some of the requested
properties cannot be computed. Suggested fix: Try
recomputing one-electron integrals with keyword
'OneOnly', and additional keywords for the
properties needed.
Also missing:ANGMOM 2
Also missing:ANGMOM 3
The following data are common to all the states:
------------------------------------------------
(note: frozen counts as inactive, deleted as secondary)
NR of irreps: 1
Total No./Irrep
Irrep 1
a
INACTIVE 13 13
ACTIVE 4 4
SECONDARY 31 31
BASIS 48 48
RAS1 0 0
RAS2 4 4
RAS3 0 0
Nr of states: 4
State: 1 2 3 4
JobIph: 1 1 2 2
Root nr: 1 2 1 2
OVERLAP MATRIX FOR THE ORIGINAL STATES:
1.00000000
-0.00000000 1.00000000
1.00000000 0.00000000 1.00000000
-0.00000000 1.00000000 -0.00000000 1.00000000
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 274 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: rassi at Wed Dec 25 22:57:43 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: additional391.rassi.h5 xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
--- Module rassi spent 1 second ---
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: slapaf at Wed Dec 25 22:57:43 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Overlaps with previous states
mat. size = 2x 2
1.0000000000002756 0.0000000000000000
-0.0000000000000001 1.0000000000002762
Root map
Original Prev. This
root iter. iter.
----------------------
1 1 1
2 2 2
----------------------
[ process 0]: xquit (rc = 65): _INVOKED_OTHER_MODULE_
--- Stop Module: slapaf at Wed Dec 25 22:57:43 2019 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: additional391.slapaf.h5 xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: alaska at Wed Dec 25 22:57:43 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
[ process 0]: xquit (rc = 65): _INVOKED_OTHER_MODULE_
--- Stop Module: alaska at Wed Dec 25 22:57:44 2019 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: mclr at Wed Dec 25 22:57:44 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Ordinary integral handling
No .RLXPT2 or MCKINT , I hope that is OK
Seward mode is assumed, reading perturbation from ONEINT
OrdInt status: non-squared
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 26
Number of electrons in active shells 4
Max number of holes in RAS1 space 0
Max number of electrons in RAS3 space 0
Number of inactive orbitals 13
Number of active orbitals 4
Number of secondary orbitals 31
Spin quantum number 0.0
State symmetry 1
Number of roots 2
States considered 1 2
Weights 0.500 0.500
Symmetry species 1
Skiped sym. species 0
Frozen orbitals 0
Inactive orbitals 13
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Deleted orbitals 0
Number of basis functions 48
Number of Orbitals 48
Number of configurations 20
Number of combinations 21
Natural orbitals are used in the last CI
RASSCF state energy = -170.1719301888
Size of explicit Hamiltonian in PCG: 100
--
Convergence threshold= 1.0000E-04
Max number of iterations in PCG: 200
Lagrangian multipliers are calculated for state no. 2
Iteration Delta Res(kappa) Res(CI) DeltaK DeltaC
1 0.1232363 0.0632319 0.0115917 0.0002569 0.0012280
2 0.0120969 0.0136875 0.0062681 0.0000665 0.0000793
3 0.0024270 0.0057531 0.0026695 0.0000150 0.0000142
4 0.0008648 0.0034743 0.0014680 0.0000063 0.0000042
5 0.0003613 0.0020700 0.0010248 0.0000024 0.0000020
6 0.0001181 0.0011681 0.0005399 0.0000006 0.0000008
7 0.0000377 0.0007418 0.0002886 0.0000002 0.0000003
8 0.0000074 0.0003897 0.0001227 0.0000000 0.0000001
9 0.0000016 0.0001275 0.0000774 0.0000000 0.0000000
Perturbation no: 1 converged in 9 steps.
++ Molecular properties:
---------------------
Charge (e):
= 1.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 1.7217E+00 Y= 3.1737E-01 Z= 7.0187E+00 Total= 7.2338E+00
Center of Charge (Ang)
X= 0.35845557 Y= 0.06607416 Z= 1.46125729
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.6150 0.0028 1.6392
XX= -1.8603E+01 XY= 3.6161E-01 XZ= 6.3165E+00 YY= -2.1071E+01
YZ= -2.2932E+00 ZZ= -6.7722E+00
In traceless form (Debye*Ang)
XX= -4.6814E+00 XY= 5.4241E-01 XZ= 9.4747E+00 YY= -8.3834E+00
YZ= -3.4398E+00 ZZ= 1.3065E+01
--
The response parameters are written to the file RESP.
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 57 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: mclr at Wed Dec 25 22:57:44 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: alaska at Wed Dec 25 22:57:44 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
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 N1 x 1 1
2 N1 y 1 1
3 N1 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
25 H9 x 9 1
26 H9 y 9 1
27 H9 z 9 1
28 H10 x 10 1
29 H10 y 10 1
30 H10 z 10 1
No automatic utilization of translational and rotational invariance of the energy is employed.
Conventional ERI gradients!
Wavefunction type: State average CASSCF
**************************************************
* *
* Molecular gradients *
* *
**************************************************
Irreducible representation: a
---------------------------------------------------------
X Y Z
---------------------------------------------------------
N1 0.05887859 -0.07927383 -0.07553514
C2 -0.00999927 -0.08870090 0.02960055
C3 0.10236937 0.04415118 0.00226643
C4 -0.00787592 -0.02452564 0.02378694
H5 -0.05858715 0.05387252 -0.05938021
H6 -0.01164452 0.07504643 0.06824196
H7 -0.01622356 0.03695731 0.01377161
H8 -0.05410003 -0.03720938 0.01652952
H9 -0.01242885 0.01175090 -0.00948319
H10 0.00961134 0.00793142 -0.00979847
---------------------------------------------------------
--- Stop Module: alaska at Wed Dec 25 22:57:45 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
>>> EXPORT MOLCAS_TRAP = UNKNOWN_VARIABLE
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: slapaf at Wed Dec 25 22:57:45 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Slapaf input parameters:
------------------------
Max iterations: 2000
Convergence test a la Schlegel.
Convergence criterion on gradient/para.<=: 0.2E-01
Convergence criterion on step/parameter<=: 0.2E-01
Convergence criterion on energy change <=: 0.5E-01
Max change of an internal coordinate: 0.30E+00
Line search is performed
-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
Max number of points in Hessian update: 5
-Relaxation will be done on non-redundant internal coordinates, based on
force constant weighted redundant internal coordinates.
-The origin of the hyper sphere is defined implicitly.
--
******************************************
* Statistics of the internal coordinates *
******************************************
Translations and Rotations: 0
Bonds : 9
Angles : 13
Torsions : 12
Out-of-plane angles : 5
**********************************************************************************************************************
* 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 -170.17193019 0.00000000 0.255512 0.101622 nrc006 -0.136253* nrc012 -170.19843293 RS-RFO None 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.1536E-01 8.0000E-02 No + 5.2156E-02 2.0000E-02 No +
+-----+----------------------------------+----------------------------------+
+ Max + 2.4878E-01 1.2000E-01 No + 1.0162E-01 3.0000E-02 No +
+-----+----------------------------------+----------------------------------+
+ dE + 0.0000E+00 5.0000E-02 --- +
+-----+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
N1 -0.216420 0.041024 -0.048837
C2 0.166283 -0.662251 2.628911
C3 2.203162 0.667312 3.895470
C4 2.736747 -0.023853 6.347823
H5 -1.165505 1.688388 -0.899234
H6 0.458041 -1.189601 -1.243467
H7 -1.413101 -1.458158 3.654363
H8 2.581716 2.293256 2.841020
H9 1.372934 -1.151799 7.323659
H10 4.426927 0.714579 7.201715
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
N1 -0.114525 0.021709 -0.025844
C2 0.087993 -0.350448 1.391160
C3 1.165863 0.353126 2.061394
C4 1.448224 -0.012622 3.359123
H5 -0.616759 0.893456 -0.475854
H6 0.242385 -0.629510 -0.658014
H7 -0.747781 -0.771624 1.933806
H8 1.366185 1.213539 1.503403
H9 0.726525 -0.609506 3.875513
H10 2.342629 0.378139 3.810984
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 N1 2 C2 3 C3 4 C4 5 H5
1 N1 0.000000
2 C2 2.794887 0.000000
3 C3 4.669494 2.742405 0.000000
4 C4 7.045755 4.565648 2.603163 0.000000
5 H5 2.082725 4.443756 5.948084 8.407091 0.000000
6 H6 1.842953 3.918996 5.736048 8.011190 3.322230
7 H7 4.170526 2.044376 4.201561 5.151038 5.540515
8 H8 4.610140 3.822869 1.974554 4.206031 5.328887
9 H9 7.635612 4.871994 3.968743 2.021015 9.062356
10 H10 8.636253 6.399945 3.984799 2.032517 9.891865
6 H6 7 H7 8 H8 9 H9 10 H10
6 H6 0.000000
7 H7 5.249955 0.000000
8 H8 5.772636 5.540144 0.000000
9 H9 8.615922 4.617313 5.781316 0.000000
10 H10 9.523606 7.170106 4.991262 3.581216 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 N1 2 C2 3 C3 4 C4 5 H5
1 N1 0.000000
2 C2 1.478990 0.000000
3 C3 2.470990 1.451218 0.000000
4 C4 3.728453 2.416037 1.377535 0.000000
5 H5 1.102131 2.351535 3.147591 4.448841 0.000000
6 H6 0.975249 2.073843 3.035386 4.239339 1.758049
7 H7 2.206947 1.081837 2.223370 2.725812 2.931914
8 H8 2.439581 2.022975 1.044889 2.225736 2.819925
9 H9 4.040592 2.578148 2.100168 1.069475 4.795592
10 H10 4.570108 3.386705 2.108665 1.075561 5.234549
6 H6 7 H7 8 H8 9 H9 10 H10
6 H6 0.000000
7 H7 2.778157 0.000000
8 H8 3.054747 2.931718 0.000000
9 H9 4.559349 2.443377 3.059340 0.000000
10 H10 5.039675 3.794257 2.641262 1.895098 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 C2 1 N1 5 H5 130.74
2 C2 1 N1 6 H6 113.76
5 H5 1 N1 6 H6 115.48
1 N1 2 C2 3 C3 114.97
1 N1 2 C2 7 H7 118.21
3 C3 2 C2 7 H7 122.07
2 C2 3 C3 4 C4 117.30
2 C2 3 C3 8 H8 107.16
4 C4 3 C3 8 H8 133.03
3 C3 4 C4 9 H9 117.69
3 C3 4 C4 10 H10 118.02
9 H9 4 C4 10 H10 124.13
***************************************************************
* Valence Dihedral Angles / Degree *
***************************************************************
Atom centers Phi1 Phi2 Theta
5 H5 1 N1 2 C2 7 H7 130.74 118.21 77.21
6 H6 1 N1 2 C2 7 H7 113.76 118.21 -101.26
3 C3 2 C2 1 N1 5 H5 114.97 130.74 -78.92
3 C3 2 C2 1 N1 6 H6 114.97 113.76 102.61
1 N1 2 C2 3 C3 4 C4 114.97 117.30 -176.26
1 N1 2 C2 3 C3 8 H8 114.97 107.16 19.37
7 H7 2 C2 3 C3 8 H8 122.07 107.16 -135.74
4 C4 3 C3 2 C2 7 H7 117.30 122.07 28.63
2 C2 3 C3 4 C4 9 H9 117.30 117.69 -14.46
2 C2 3 C3 4 C4 10 H10 117.30 118.02 169.92
8 H8 3 C3 4 C4 9 H9 133.03 117.69 144.92
8 H8 3 C3 4 C4 10 H10 133.03 118.02 -30.71
**************************************************
* Radius of hypersphere / au*amu**(1/2)/amu(1/2) *
**************************************************
0.0802
--
[ process 0]: xquit (rc = 64): _CONTINUE_LOOP_
--- Stop Module: slapaf at Wed Dec 25 22:57:45 2019 /rc=_RC_CONTINUE_LOOP_ ---
*** files: additional391.geo.molden additional391.slapaf.h5 additional391.structure additional391.Opt.xyz xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
>>> END DO
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: seward at Wed Dec 25 22:57:45 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Geometry read from RUNFILE
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
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 108.63071686 au
Basis set specifications :
Symmetry species a
Basis functions 48
Input file to MOLDEN was generated!
--- Stop Module: seward at Wed Dec 25 22:57:57 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: additional391.GssOrb additional391.guessorb.h5 additional391.guessorb.molden xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
--- Module seward spent 12 seconds ---
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: rasscf at Wed Dec 25 22:57:57 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Header of the ONEINT file:
--------------------------
Integrals generated by seward 4.2.0 , Wed Dec 25 22:57:46 2019
OrdInt status: non-squared
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 N1 -0.11452459 0.02170908 -0.02584360
2 C2 0.08799332 -0.35044817 1.39115955
3 C3 1.16586307 0.35312647 2.06139399
4 C4 1.44822396 -0.01262235 3.35912337
5 H5 -0.61675889 0.89345620 -0.47585438
6 H6 0.24238462 -0.62950971 -0.65801444
7 H7 -0.74778066 -0.77162415 1.93380561
8 H8 1.36618510 1.21353906 1.50340290
9 H9 0.72652523 -0.60950557 3.87551331
10 H10 2.34262883 0.37813914 3.81098370
-----------------------------------------------------
Nuclear repulsion energy = 108.63071686
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 26
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 13
Number of active orbitals 4
Number of secondary orbitals 31
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 13
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Secondary orbitals 31
Deleted orbitals 0
Number of basis functions 48
--
++ CI expansion specifications:
----------------------------
Number of CSFs 20
Number of determinants 21
Number of root(s) required 2
Root chosen for geometry opt. 2
CI roots used 1 2
weights 0.500 0.500
highest root included in the CI 2
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
--
Starting CI array(s) will be read from file
File JOBOLD not found -- use JOBIPH.
The MO-coefficients are taken from the file:
JOBIPH
Title:(No title given)
Total molecular charge 1.00
************************************************************************************************************************
* *
* 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 8 0 -170.20768014 0.00E+00 -0.11E-01 9 48 1 0.31E-01* 0.14 0.00 SX NO 0:00:00
2 1 6 0 -170.21195810 -0.43E-02* 0.64E-02 9 34 1 0.71E-02* 0.14 0.00 SX NO 0:00:00
3 1 6 0 -170.21236881 -0.41E-03* -0.38E-02 10 18 1 -0.23E-02* 0.14 0.00 SX NO 0:00:00
4 1 6 0 -170.21244221 -0.73E-04* 0.22E-02 9 22 1 0.92E-03* 0.14 0.00 SX NO 0:00:00
5 1 5 0 -170.21246029 -0.18E-04* 0.19E-02 10 18 1 -0.51E-03* 0.14 1.86 LS YES 0:00:00
6 1 5 0 -170.21246589 -0.56E-05* -0.87E-03 5 48 1 0.58E-03* 0.14 1.07 QN YES 0:00:00
7 1 5 0 -170.21246794 -0.20E-05* 0.61E-03 10 45 1 0.20E-03* 0.14 1.00 QN YES 0:00:00
8 1 5 0 -170.21246835 -0.41E-06* 0.57E-03 13 25 1 0.77E-04 0.14 1.93 LS YES 0:00:00
9 1 5 0 -170.21246842 -0.76E-07* 0.20E-03 13 25 1 0.96E-04 0.14 0.76 QN YES 0:00:00
10 1 4 0 -170.21246852 -0.10E-06* 0.27E-03 10 45 1 -0.25E-04 0.14 1.17 QN YES 0:00:00
11 1 4 0 -170.21246855 -0.29E-07* 0.29E-03 10 18 1 -0.17E-04 0.14 1.47 QN YES 0:00:00
12 1 4 0 -170.21246857 -0.12E-07* -0.19E-04 9 22 1 0.15E-04 0.14 0.95 QN YES 0:00:00
13 1 3 0 -170.21246857 -0.16E-08 0.28E-04 10 18 1 -0.59E-05 0.14 2.50 QN YES 0:00:00
Convergence after 13 iterations
14 1 3 0 -170.21246857 -0.44E-09 0.28E-04 9 22 1 -0.27E-05 0.14 2.50 QN YES 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= -170.218810
conf/sym 1111 Coeff Weight
1 2200 -0.92059 0.84749
4 u2d0 0.31152 0.09704
6 2020 0.17371 0.03018
8 2002 0.10967 0.01203
10 udud 0.07596 0.00577
17 u0d2 0.05460 0.00298
printout of CI-coefficients larger than 0.05 for root 2
energy= -170.206127
conf/sym 1111 Coeff Weight
1 2200 0.31869 0.10157
4 u2d0 0.90083 0.81149
6 2020 -0.06320 0.00399
10 udud 0.21284 0.04530
15 uudd 0.09173 0.00841
17 u0d2 0.15557 0.02420
Natural orbitals and occupation numbers for root 1
sym 1: 1.896617 1.988011 0.085119 0.030254
Natural orbitals and occupation numbers for root 2
sym 1: 1.428737 1.886141 0.577861 0.107261
************************************************************************************************************************
* *
* Final results *
* *
************************************************************************************************************************
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 26
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 13
Number of active orbitals 4
Number of secondary orbitals 31
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 13
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Secondary orbitals 31
Deleted orbitals 0
Number of basis functions 48
--
++ CI expansion specifications:
----------------------------
Number of CSFs 20
Number of determinants 21
Number of root(s) required 2
CI roots used 1 2
weights 0.500 0.500
highest root included in the CI 2
Root passed to geometry opt. 2
--
++ Final optimization conditions:
------------------------------
Average CI energy -170.21246857
RASSCF energy for state 2 -170.20612693
Super-CI energy -0.00000000
RASSCF energy change -0.00000000
Max change in MO coefficients 0.846E-04
Max non-diagonal density matrix element 0.285E-04
Maximum BLB matrix element -0.272E-05
(orbital pair 9, 22 in symmetry 1)
Norm of electronic gradient 0.226E+00
--
Final state energy(ies):
------------------------
:: RASSCF root number 1 Total energy: -170.21881020
:: RASSCF root number 2 Total energy: -170.20612693
++ 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 -15.7796 -11.4994 -11.4093 -11.4048 -1.4309 -1.2844 -1.1179 -0.9979 -0.9156 -0.8974
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 N1 1s 0.9857 -0.0001 -0.0000 -0.0001 -0.2022 0.0754 -0.0564 0.0100 -0.0177 -0.0035
2 N1 2s 0.0991 0.0001 0.0000 -0.0006 0.1885 -0.0692 0.0535 -0.0121 0.0129 -0.0005
3 N1 *s -0.0547 0.0067 0.0008 0.0020 0.6178 -0.2593 0.2107 -0.0344 0.0748 0.0215
4 N1 2px 0.0004 0.0002 -0.0000 -0.0001 0.0180 0.0085 -0.0095 -0.0297 -0.1986 0.0397
5 N1 *px -0.0020 0.0002 0.0008 0.0005 0.0181 0.0079 -0.0132 -0.0154 -0.1993 0.0416
6 N1 2py -0.0007 -0.0005 -0.0002 -0.0000 -0.0284 0.0137 0.0025 -0.0518 0.3381 -0.0504
7 N1 *py 0.0033 0.0016 0.0011 0.0001 -0.0302 0.0109 0.0118 -0.0573 0.3407 -0.0649
8 N1 2pz 0.0009 -0.0000 0.0002 -0.0002 0.0187 0.0474 -0.1509 0.0945 0.0846 0.2768
9 N1 *pz -0.0058 0.0048 0.0009 0.0015 0.0317 0.0200 -0.1172 0.0900 0.0668 0.2836
10 C2 1s -0.0004 0.9871 -0.0019 0.0015 -0.1021 -0.0761 0.1395 -0.0767 0.0042 0.0043
11 C2 2s -0.0012 0.0959 0.0026 -0.0009 0.1159 0.0889 -0.1537 0.0823 -0.0045 -0.0067
12 C2 *s 0.0137 -0.0649 -0.0248 0.0009 0.1849 0.1528 -0.4001 0.2797 0.0045 -0.0553
13 C2 2px -0.0002 -0.0001 0.0006 -0.0005 -0.0007 0.0588 0.0009 -0.1773 -0.0454 -0.0080
14 C2 *px -0.0004 -0.0060 -0.0098 0.0009 0.0015 0.0025 -0.0001 -0.1046 -0.0278 0.0200
15 C2 2py -0.0000 0.0010 0.0004 0.0000 0.0380 0.0395 -0.0307 -0.1030 0.0365 0.0587
16 C2 *py 0.0046 -0.0083 -0.0069 -0.0001 0.0114 0.0191 -0.0272 -0.0524 0.0170 0.0355
17 C2 2pz -0.0006 -0.0003 -0.0000 -0.0007 -0.0666 0.0889 -0.0299 0.0006 0.0077 -0.2639
18 C2 *pz -0.0125 -0.0032 -0.0070 0.0021 0.0174 0.0113 -0.0381 0.0473 0.0002 -0.1271
19 C3 1s 0.0001 -0.0024 -0.9868 0.0279 -0.0455 -0.1630 0.0027 0.1150 0.0097 0.0214
20 C3 2s 0.0001 -0.0030 -0.0988 -0.0004 0.0509 0.1775 -0.0017 -0.1190 -0.0100 -0.0211
21 C3 *s -0.0044 0.0194 0.0807 0.0204 0.0867 0.3720 -0.0208 -0.4012 -0.0379 -0.0829
22 C3 2px 0.0003 0.0008 0.0014 -0.0004 -0.0329 -0.0369 0.1055 -0.0208 0.0108 0.0871
23 C3 *px -0.0000 -0.0117 -0.0098 0.0028 -0.0069 -0.0399 0.0212 0.0136 0.0084 0.0505
24 C3 2py 0.0003 0.0006 0.0006 0.0007 -0.0101 -0.0332 0.0050 -0.1012 0.0108 0.1265
25 C3 *py -0.0014 -0.0046 -0.0090 -0.0039 0.0068 -0.0195 -0.0107 -0.0559 0.0052 0.1028
26 C3 2pz 0.0005 0.0007 -0.0004 -0.0019 -0.0162 0.0590 0.1586 0.1127 -0.0076 -0.0761
27 C3 *pz 0.0013 -0.0101 0.0053 0.0132 0.0025 0.0222 0.0383 0.0652 -0.0168 -0.0795
28 C4 1s -0.0001 -0.0016 0.0283 0.9865 -0.0152 -0.1251 -0.1429 -0.0787 -0.0080 -0.0411
29 C4 2s -0.0008 -0.0015 0.0062 0.0963 0.0206 0.1427 0.1545 0.0834 0.0071 0.0396
30 C4 *s 0.0010 0.0043 -0.0269 -0.0678 0.0189 0.2571 0.4025 0.2623 0.0398 0.1914
31 C4 2px 0.0004 0.0004 -0.0004 -0.0004 -0.0103 -0.0352 0.0117 -0.0199 0.0153 0.1384
32 C4 *px -0.0025 -0.0007 0.0073 0.0028 0.0052 -0.0057 -0.0017 -0.0301 0.0127 0.0980
33 C4 2py 0.0001 0.0003 0.0003 0.0001 0.0056 0.0255 0.0161 -0.0472 -0.0098 0.0486
34 C4 *py -0.0007 0.0008 -0.0011 -0.0020 0.0057 0.0117 0.0075 -0.0194 -0.0098 0.0433
35 C4 2pz 0.0004 0.0008 -0.0014 -0.0006 -0.0151 -0.0855 -0.0162 0.0882 0.0194 0.1130
36 C4 *pz -0.0022 -0.0038 0.0125 0.0079 0.0104 -0.0097 -0.0202 0.0329 0.0007 0.0449
37 H5 1s 0.0009 -0.0010 -0.0003 -0.0001 0.0780 -0.0422 0.0605 -0.0385 0.2006 -0.0898
38 H5 *s 0.0056 0.0008 0.0003 0.0002 0.0144 -0.0142 0.0258 -0.0201 0.1280 -0.0532
39 H6 1s 0.0012 -0.0002 0.0003 -0.0001 0.1135 -0.0609 0.0883 -0.0315 -0.2115 -0.0864
40 H6 *s 0.0084 0.0036 -0.0001 0.0004 -0.0001 -0.0133 0.0325 -0.0151 -0.1041 -0.0484
41 H7 1s -0.0004 -0.0017 0.0012 -0.0002 0.0378 0.0423 -0.1012 0.1525 0.0094 -0.0938
42 H7 *s 0.0018 0.0115 -0.0008 -0.0006 -0.0112 0.0030 -0.0159 0.0559 0.0062 -0.0511
43 H8 1s -0.0002 -0.0016 0.0020 -0.0008 0.0242 0.0754 -0.0230 -0.1680 0.0036 0.0766
44 H8 *s 0.0024 0.0006 -0.0107 0.0023 -0.0074 0.0003 0.0014 -0.0630 0.0092 0.0315
45 H9 1s -0.0007 -0.0003 0.0015 -0.0014 0.0085 0.0630 0.0865 0.1066 0.0101 -0.0021
46 H9 *s 0.0003 0.0006 0.0020 0.0129 -0.0019 0.0015 0.0156 0.0427 0.0078 0.0002
47 H10 1s 0.0002 -0.0002 0.0005 -0.0016 0.0045 0.0519 0.0988 0.0645 0.0157 0.1353
48 H10 *s 0.0017 0.0016 -0.0022 0.0119 -0.0084 -0.0073 0.0236 0.0277 0.0076 0.0650
Orbital 11 12 13 14 15 16 17 18 19 20
Energy -0.8441 -0.7957 -0.7489 0.0000 0.0000 0.0000 0.0000 0.0330 0.1037 0.1201
Occ. No. 2.0000 2.0000 2.0000 1.4999 1.8911 0.5351 0.0739 0.0000 0.0000 0.0000
1 N1 1s -0.0046 0.0219 -0.0053 0.0047 0.0062 -0.0124 -0.0043 0.1511 -0.0019 0.0005
2 N1 2s 0.0044 -0.0168 0.0025 -0.0006 -0.0061 0.0124 0.0015 -0.0691 0.0016 0.0054
3 N1 *s 0.0151 -0.0915 0.0349 -0.0411 -0.0325 0.0724 0.0367 -1.4166 0.0064 0.0068
4 N1 2px 0.0684 0.0056 -0.0517 -0.4278 -0.0222 0.0298 -0.0107 0.0586 0.0161 0.0224
5 N1 *px 0.0551 0.0029 -0.0436 -0.5458 -0.0316 0.0297 0.0059 0.1432 0.0041 0.0031
6 N1 2py 0.0387 0.0103 -0.0494 -0.2420 0.0144 -0.0468 -0.0265 -0.0768 -0.0875 0.0226
7 N1 *py 0.0301 0.0191 -0.0493 -0.3023 0.0255 -0.0339 -0.0251 -0.1843 -0.2878 0.0102
8 N1 2pz 0.0516 -0.1842 0.0523 -0.0093 -0.0041 0.0123 0.0020 0.0263 0.0779 -0.1246
9 N1 *pz 0.0497 -0.1979 0.0689 -0.0253 -0.0091 0.0320 0.0197 0.1067 0.2224 -0.4321
10 C2 1s 0.0035 -0.0195 0.0408 -0.0026 -0.0168 0.0335 0.0200 -0.0450 0.0811 -0.0160
11 C2 2s -0.0013 0.0174 -0.0467 0.0063 0.0179 -0.0378 -0.0214 0.0321 -0.0503 0.0284
12 C2 *s -0.0205 0.1229 -0.1516 -0.0139 0.0596 -0.1715 -0.1503 0.2767 -0.9956 0.0022
13 C2 2px 0.2289 -0.0171 -0.1849 0.0864 0.0935 -0.2100 -0.1422 -0.0593 0.1674 0.0372
14 C2 *px 0.1924 -0.0167 -0.1456 0.0137 0.1025 -0.2735 -0.1434 -0.1854 0.7052 0.0875
15 C2 2py 0.1443 -0.0338 -0.0969 0.0553 -0.1913 0.3397 0.2272 0.0721 0.0767 0.0497
16 C2 *py 0.1218 -0.0360 -0.1007 0.0238 -0.1976 0.4073 0.2371 0.1332 0.2939 0.0765
17 C2 2pz -0.0442 0.1589 -0.0950 0.0034 -0.0531 0.0978 0.0727 -0.1358 -0.0586 -0.1169
18 C2 *pz -0.0338 0.1264 -0.0450 -0.0480 -0.0644 0.1492 0.0882 -0.3014 -0.1145 -0.4758
19 C3 1s 0.0277 0.0205 -0.0192 -0.0293 -0.0137 -0.0042 -0.0207 0.0047 -0.0062 -0.0772
20 C3 2s -0.0284 -0.0259 0.0185 0.0225 0.0150 0.0071 0.0206 -0.0110 0.0151 0.0350
21 C3 *s -0.1353 -0.0820 0.0967 0.2139 0.0446 -0.0049 0.1149 0.0661 -0.2153 1.1801
22 C3 2px -0.1588 -0.0417 0.1485 -0.0847 0.2391 0.0036 0.3415 0.0210 -0.0263 0.0402
23 C3 *px -0.0742 -0.0047 0.1260 -0.0835 0.2522 0.0236 0.3589 -0.0251 -0.0380 0.0146
24 C3 2py -0.1178 0.1394 0.1981 -0.0359 -0.1792 -0.0333 -0.2987 0.0022 0.0126 0.1541
25 C3 *py -0.0617 0.1481 0.1830 -0.0590 -0.2057 -0.0612 -0.3571 -0.0425 0.1542 0.6207
26 C3 2pz -0.1126 -0.2766 0.0073 -0.0751 -0.1330 -0.0123 -0.1986 0.0100 -0.0025 -0.0640
27 C3 *pz -0.0389 -0.2434 -0.0659 0.0135 -0.1265 -0.0360 -0.2146 -0.0175 0.0483 -0.3172
28 C4 1s -0.0176 -0.0057 0.0030 0.0078 0.0001 -0.0062 0.0066 -0.0273 0.0824 -0.0366
29 C4 2s 0.0146 -0.0062 -0.0063 -0.0052 -0.0019 0.0061 -0.0076 0.0249 -0.0450 0.0207
30 C4 *s 0.0749 0.1340 0.0276 -0.0937 -0.0068 0.0359 -0.0344 0.2596 -1.0449 0.5670
31 C4 2px -0.1716 0.1016 -0.2458 0.0163 0.1234 0.1528 -0.1876 -0.0086 0.0510 0.1092
32 C4 *px -0.1537 0.0601 -0.2533 0.0348 0.1246 0.2040 -0.2685 0.0670 0.1318 0.5220
33 C4 2py -0.1715 -0.0580 -0.1383 -0.0104 -0.2091 -0.2545 0.2850 -0.0079 0.0497 0.0280
34 C4 *py -0.1302 -0.0328 -0.1564 -0.0144 -0.2159 -0.3022 0.3389 0.0142 0.1973 0.0879
35 C4 2pz 0.1461 0.3048 -0.0190 0.0429 -0.0696 -0.1080 0.1268 -0.0178 -0.1052 0.0519
36 C4 *pz 0.0822 0.1464 -0.0473 0.0729 -0.0740 -0.1383 0.1645 0.0567 -0.5326 0.2156
37 H5 1s -0.0087 0.0309 -0.0185 0.0035 0.0283 -0.0761 -0.0272 0.1175 0.0304 0.0368
38 H5 *s -0.0077 0.0246 -0.0086 0.0006 0.0376 -0.1077 -0.0382 1.0557 0.4149 -0.1601
39 H6 1s -0.0193 0.0649 -0.0131 0.0062 -0.0279 0.0692 0.0279 0.0574 -0.0127 -0.0277
40 H6 *s -0.0136 0.0460 -0.0069 -0.0002 -0.0271 0.0753 0.0375 0.5848 -0.1060 -0.4251
41 H7 1s -0.1588 0.0969 0.0550 -0.0952 0.0138 0.0249 0.0467 -0.0169 0.0112 0.0413
42 H7 *s -0.0856 0.0625 0.0499 -0.1098 0.0295 0.0079 0.0705 -0.1184 1.3544 0.4277
43 H8 1s -0.0736 0.1336 0.1683 0.0033 0.0176 -0.0033 -0.0452 -0.0304 -0.0300 -0.0587
44 H8 *s -0.0481 0.0639 0.1055 -0.0353 0.0544 0.0064 -0.0347 -0.0549 -0.1669 -1.5097
45 H9 1s 0.1859 0.0863 0.1625 -0.0012 0.0136 -0.0008 0.0174 0.0131 0.0176 0.0268
46 H9 *s 0.1041 0.0750 0.1069 -0.0054 0.0291 0.0084 0.0028 -0.0995 1.0659 0.1867
47 H10 1s -0.0643 0.1302 -0.1837 0.0192 -0.0133 -0.0060 -0.0049 -0.0264 0.0443 -0.0631
48 H10 *s -0.0189 0.0974 -0.1025 0.0191 -0.0195 -0.0154 0.0076 -0.2237 0.5631 -0.9868
Orbital 21 22
Energy 0.1350 0.1402
Occ. No. 0.0000 0.0000
1 N1 1s 0.0381 -0.0114
2 N1 2s -0.0116 -0.0007
3 N1 *s -0.4657 0.2418
4 N1 2px -0.1160 0.0789
5 N1 *px -0.3894 0.2507
6 N1 2py 0.2230 -0.0932
7 N1 *py 0.6866 -0.3480
8 N1 2pz 0.0583 -0.0556
9 N1 *pz 0.2352 -0.1352
10 C2 1s -0.0387 -0.1038
11 C2 2s 0.0031 0.0584
12 C2 *s 0.5484 1.4843
13 C2 2px 0.0097 -0.0947
14 C2 *px 0.1206 -0.1948
15 C2 2py 0.0140 -0.0076
16 C2 *py -0.0598 0.0402
17 C2 2pz 0.0079 0.0759
18 C2 *pz 0.1494 0.6481
19 C3 1s -0.0018 0.0027
20 C3 2s -0.0018 0.0083
21 C3 *s 0.0052 -0.1035
22 C3 2px 0.0525 0.1061
23 C3 *px 0.2056 0.5723
24 C3 2py 0.0792 0.0659
25 C3 *py 0.3599 0.3731
26 C3 2pz 0.0312 0.0437
27 C3 *pz 0.0128 0.2701
28 C4 1s 0.0467 0.0838
29 C4 2s -0.0275 -0.0436
30 C4 *s -0.5466 -1.0876
31 C4 2px 0.0505 0.0405
32 C4 *px 0.2296 0.1433
33 C4 2py 0.0464 0.0291
34 C4 *py 0.1531 0.0809
35 C4 2pz -0.0357 -0.0254
36 C4 *pz -0.2261 -0.1348
37 H5 1s -0.0402 0.0478
38 H5 *s -0.7049 0.3848
39 H6 1s 0.0593 -0.0059
40 H6 *s 1.3474 -0.6398
41 H7 1s -0.0485 -0.0542
42 H7 *s -0.2892 -1.2830
43 H8 1s -0.0349 -0.0263
44 H8 *s -0.4424 -0.3317
45 H9 1s 0.0463 0.0746
46 H9 *s 0.7647 0.8941
47 H10 1s -0.0102 -0.0124
48 H10 *s 0.0406 0.3072
--
Von Neumann Entropy (Root 1) = 0.36654
Mulliken population analysis for root number: 1
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
N1 C2 C3 C4 H5 H6 H7 H8 H9 H10
1s 1.9869 1.9875 1.9882 1.9875 0.3535 0.4427 0.4609 0.4768 0.4699 0.4643
2s 0.3701 0.4052 0.4007 0.4063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2px 0.7331 0.5019 0.4897 0.5342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2pz 0.5678 0.4808 0.5997 0.5681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2py 0.6474 0.3778 0.5117 0.4081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*s 1.3102 0.9151 0.9551 1.0196 0.1873 0.1221 0.1985 0.1949 0.2310 0.2148
*px 0.9713 0.4257 0.3888 0.5687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*pz 0.6626 0.2160 0.3609 0.2805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*py 0.8188 0.3429 0.5428 0.4514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 8.0682 5.6529 6.2376 6.2245 0.5408 0.5648 0.6594 0.6717 0.7010 0.6791
N-E -1.0682 0.3471 -0.2376 -0.2245 0.4592 0.4352 0.3406 0.3283 0.2990 0.3209
Total electronic charge= 30.000000
Total charge= 1.000000
--
Expectation values of various properties for root number: 1
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= 1.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 2.7638E+00 Y= -1.9318E-01 Z= 9.4335E+00 Total= 9.8319E+00
Center of Charge (Ang)
X= 0.57540964 Y= -0.04021843 Z= 1.96399485
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.6095 0.0118 1.6315
XX= -1.9267E+01 XY= 3.4220E-01 XZ= 5.1086E+00 YY= -2.0312E+01
YZ= -1.4238E+00 ZZ= -9.6105E+00
In traceless form (Debye*Ang)
XX= -4.3063E+00 XY= 5.1330E-01 XZ= 7.6629E+00 YY= -5.8729E+00
YZ= -2.1357E+00 ZZ= 1.0179E+01
--
Von Neumann Entropy (Root 2) = 1.17030
Mulliken population analysis for root number: 2
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
N1 C2 C3 C4 H5 H6 H7 H8 H9 H10
1s 1.9870 1.9877 1.9880 1.9875 0.3625 0.4471 0.4573 0.4770 0.4700 0.4640
2s 0.3705 0.4089 0.3987 0.4065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2px 0.5294 0.5956 0.5035 0.5506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2pz 0.5682 0.4919 0.5977 0.5887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2py 0.5466 0.4736 0.5233 0.4631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*s 1.3107 0.9242 0.9522 1.0203 0.1940 0.1217 0.1923 0.1935 0.2310 0.2148
*px 0.6713 0.4865 0.4042 0.5886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*pz 0.6639 0.2395 0.3676 0.3032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*py 0.7185 0.4908 0.5519 0.5141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 7.3662 6.0986 6.2871 6.4227 0.5565 0.5688 0.6496 0.6705 0.7010 0.6789
N-E -0.3662 -0.0986 -0.2871 -0.4227 0.4435 0.4312 0.3504 0.3295 0.2990 0.3211
Total electronic charge= 30.000000
Total charge= 1.000000
--
Expectation values of various properties for root number: 2
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= 1.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 2.4883E-01 Y= 7.6869E-01 Z= 2.8879E+00 Total= 2.9988E+00
Center of Charge (Ang)
X= 0.05180559 Y= 0.16003726 Z= 0.60125051
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.6095 0.0118 1.6315
XX= -1.8877E+01 XY= 1.0069E+00 XZ= 7.2576E+00 YY= -2.1468E+01
YZ= -1.9958E+00 ZZ= -4.2872E+00
In traceless form (Debye*Ang)
XX= -5.9995E+00 XY= 1.5104E+00 XZ= 1.0886E+01 YY= -9.8861E+00
YZ= -2.9938E+00 ZZ= 1.5886E+01
--
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
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
Natural orbitals for root 2 are written to the RASORB.2 file
Spin density orbitals for root 1 are written to the SPDORB.1 file
Spin density orbitals for root 2 are written to the SPDORB.2 file
--- Stop Module: rasscf at Wed Dec 25 22:58:00 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: additional391.rasscf.molden additional391.rasscf.molden.1 additional391.rasscf.molden.2 additional391.RasOrb additional391.RasOrb.1 additional391.RasOrb.2
additional391.rasscf.h5 additional391.SpdOrb.1 additional391.SpdOrb.2 xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
--- Module rasscf spent 2 seconds ---
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: slapaf at Wed Dec 25 22:58:00 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
[ process 0]: xquit (rc = 65): _INVOKED_OTHER_MODULE_
--- Stop Module: slapaf at Wed Dec 25 22:58:00 2019 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: rassi at Wed Dec 25 22:58:00 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSI
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
********************************************************************************
* *
* General data section *
* *
********************************************************************************
Specific data for JOBIPH file
JOBIPH
-------------------------------------
Header from SEWARD:
Integrals generated by seward 4.2.0 , Wed Dec 25 22:57:46 2019
CASSCF title (first line only):
(No title given)
STATE IRREP: 1
SPIN MULTIPLICITY: 1
ACTIVE ELECTRONS: 4
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 20
Specific data for JOBIPH file
JOBAUTO
-------------------------------------
Header from SEWARD:
Integrals generated by seward 4.2.0 , Wed Dec 25 22:57:29 2019
CASSCF title (first line only):
(No title given)
STATE IRREP: 1
SPIN MULTIPLICITY: 1
ACTIVE ELECTRONS: 4
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 20
###############################################################################
###############################################################################
### ###
### ###
### WARNING: Requested integrals are missing. ###
### ###
### ###
###############################################################################
###############################################################################
SO-Property name, and component:ANGMOM 1
This record cannot be found. Some of the requested
properties cannot be computed. Suggested fix: Try
recomputing one-electron integrals with keyword
'OneOnly', and additional keywords for the
properties needed.
Also missing:ANGMOM 2
Also missing:ANGMOM 3
The following data are common to all the states:
------------------------------------------------
(note: frozen counts as inactive, deleted as secondary)
NR of irreps: 1
Total No./Irrep
Irrep 1
a
INACTIVE 13 13
ACTIVE 4 4
SECONDARY 31 31
BASIS 48 48
RAS1 0 0
RAS2 4 4
RAS3 0 0
Nr of states: 4
State: 1 2 3 4
JobIph: 1 1 2 2
Root nr: 1 2 1 2
OVERLAP MATRIX FOR THE ORIGINAL STATES:
1.00000000
-0.00000000 1.00000000
0.32137248 -0.94634105 1.00000000
0.95997622 0.32416406 -0.00000000 1.00000000
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 274 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: rassi at Wed Dec 25 22:58:01 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: additional391.rassi.h5 xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
--- Module rassi spent 1 second ---
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: slapaf at Wed Dec 25 22:58:01 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Overlaps with previous states
mat. size = 2x 2
0.3213724816523223 -0.9463410506788450
0.9599762201390479 0.3241640609773010
Root map
Original Prev. This
root iter. iter.
----------------------
1 1 2
2 2 1
----------------------
[ process 0]: xquit (rc = 65): _INVOKED_OTHER_MODULE_
--- Stop Module: slapaf at Wed Dec 25 22:58:01 2019 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: alaska at Wed Dec 25 22:58:01 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
[ process 0]: xquit (rc = 65): _INVOKED_OTHER_MODULE_
--- Stop Module: alaska at Wed Dec 25 22:58:01 2019 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: mclr at Wed Dec 25 22:58:01 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Ordinary integral handling
No .RLXPT2 or MCKINT , I hope that is OK
Seward mode is assumed, reading perturbation from ONEINT
OrdInt status: non-squared
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 26
Number of electrons in active shells 4
Max number of holes in RAS1 space 0
Max number of electrons in RAS3 space 0
Number of inactive orbitals 13
Number of active orbitals 4
Number of secondary orbitals 31
Spin quantum number 0.0
State symmetry 1
Number of roots 2
States considered 1 2
Weights 0.500 0.500
Symmetry species 1
Skiped sym. species 0
Frozen orbitals 0
Inactive orbitals 13
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Deleted orbitals 0
Number of basis functions 48
Number of Orbitals 48
Number of configurations 20
Number of combinations 21
Natural orbitals are used in the last CI
RASSCF state energy = -170.2188102045
Size of explicit Hamiltonian in PCG: 100
--
Convergence threshold= 1.0000E-04
Max number of iterations in PCG: 200
Lagrangian multipliers are calculated for state no. 1
Iteration Delta Res(kappa) Res(CI) DeltaK DeltaC
1 0.0576490 0.0777041 0.0075506 0.0001226 0.0026838
2 0.0042315 0.0200207 0.0054786 0.0000637 0.0001423
3 0.0008727 0.0087924 0.0029042 0.0000225 0.0000200
4 0.0002226 0.0034667 0.0015118 0.0000063 0.0000046
5 0.0000776 0.0023033 0.0008896 0.0000019 0.0000018
6 0.0000289 0.0011662 0.0005617 0.0000009 0.0000005
7 0.0000084 0.0008676 0.0002617 0.0000001 0.0000003
8 0.0000014 0.0003350 0.0001067 0.0000000 0.0000000
9 0.0000002 0.0001137 0.0000476 0.0000000 0.0000000
Perturbation no: 1 converged in 9 steps.
++ Molecular properties:
---------------------
Charge (e):
= 1.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 2.5053E+00 Y= 5.7172E-02 Z= 8.8064E+00 Total= 9.1560E+00
Center of Charge (Ang)
X= 0.52159229 Y= 0.01190289 Z= 1.83344112
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.6095 0.0118 1.6315
XX= -1.9055E+01 XY= 5.1530E-01 XZ= 5.5092E+00 YY= -2.0440E+01
YZ= -1.5316E+00 ZZ= -8.6726E+00
In traceless form (Debye*Ang)
XX= -4.4989E+00 XY= 7.7295E-01 XZ= 8.2639E+00 YY= -6.5763E+00
YZ= -2.2974E+00 ZZ= 1.1075E+01
--
The response parameters are written to the file RESP.
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 57 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: mclr at Wed Dec 25 22:58:02 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: alaska at Wed Dec 25 22:58:02 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
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 N1 x 1 1
2 N1 y 1 1
3 N1 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
25 H9 x 9 1
26 H9 y 9 1
27 H9 z 9 1
28 H10 x 10 1
29 H10 y 10 1
30 H10 z 10 1
No automatic utilization of translational and rotational invariance of the energy is employed.
Conventional ERI gradients!
Wavefunction type: State average CASSCF
**************************************************
* *
* Molecular gradients *
* *
**************************************************
Irreducible representation: a
---------------------------------------------------------
X Y Z
---------------------------------------------------------
N1 0.01803854 -0.02405426 -0.04814853
C2 0.00691810 -0.09286080 0.04836654
C3 0.07888921 0.02792145 0.00165200
C4 -0.00445219 -0.02102215 0.02020685
H5 -0.04213914 0.04335400 -0.04266773
H6 0.00862872 0.02685749 0.02456340
H7 -0.01742988 0.03541765 0.00466563
H8 -0.04371722 -0.01175590 0.00639310
H9 -0.01096996 0.01206168 -0.00603584
H10 0.00623383 0.00408084 -0.00899542
---------------------------------------------------------
--- Stop Module: alaska at Wed Dec 25 22:58:03 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
>>> EXPORT MOLCAS_TRAP = UNKNOWN_VARIABLE
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: slapaf at Wed Dec 25 22:58:03 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
[ process 0]: xquit (rc = 65): _INVOKED_OTHER_MODULE_
--- Stop Module: slapaf at Wed Dec 25 22:58:03 2019 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: alaska at Wed Dec 25 22:58:03 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
[ process 0]: xquit (rc = 65): _INVOKED_OTHER_MODULE_
--- Stop Module: alaska at Wed Dec 25 22:58:03 2019 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: mclr at Wed Dec 25 22:58:03 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Ordinary integral handling
No .RLXPT2 or MCKINT , I hope that is OK
Seward mode is assumed, reading perturbation from ONEINT
OrdInt status: non-squared
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 26
Number of electrons in active shells 4
Max number of holes in RAS1 space 0
Max number of electrons in RAS3 space 0
Number of inactive orbitals 13
Number of active orbitals 4
Number of secondary orbitals 31
Spin quantum number 0.0
State symmetry 1
Number of roots 2
States considered 1 2
Weights 0.500 0.500
Symmetry species 1
Skiped sym. species 0
Frozen orbitals 0
Inactive orbitals 13
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Deleted orbitals 0
Number of basis functions 48
Number of Orbitals 48
Number of configurations 20
Number of combinations 21
Natural orbitals are used in the last CI
RASSCF state energy = -170.2061269303
Size of explicit Hamiltonian in PCG: 100
--
Convergence threshold= 1.0000E-04
Max number of iterations in PCG: 200
Lagrangian multipliers are calculated for state no. 2
Iteration Delta Res(kappa) Res(CI) DeltaK DeltaC
1 0.0576490 0.0777041 0.0075506 0.0001226 0.0026838
2 0.0042315 0.0200207 0.0054786 0.0000637 0.0001423
3 0.0008727 0.0087924 0.0029042 0.0000225 0.0000200
4 0.0002226 0.0034667 0.0015118 0.0000063 0.0000046
5 0.0000776 0.0023033 0.0008896 0.0000019 0.0000018
6 0.0000289 0.0011662 0.0005617 0.0000009 0.0000005
7 0.0000084 0.0008676 0.0002617 0.0000001 0.0000003
8 0.0000014 0.0003350 0.0001067 0.0000000 0.0000000
9 0.0000002 0.0001137 0.0000476 0.0000000 0.0000000
Perturbation no: 1 converged in 9 steps.
++ Molecular properties:
---------------------
Charge (e):
= 1.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 5.0733E-01 Y= 5.1834E-01 Z= 3.5150E+00 Total= 3.5891E+00
Center of Charge (Ang)
X= 0.10562294 Y= 0.10791594 Z= 0.73180424
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.6095 0.0118 1.6315
XX= -1.9089E+01 XY= 8.3383E-01 XZ= 6.8570E+00 YY= -2.1340E+01
YZ= -1.8880E+00 ZZ= -5.2251E+00
In traceless form (Debye*Ang)
XX= -5.8069E+00 XY= 1.2508E+00 XZ= 1.0285E+01 YY= -9.1826E+00
YZ= -2.8320E+00 ZZ= 1.4990E+01
--
The response parameters are written to the file RESP.
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 57 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: mclr at Wed Dec 25 22:58:03 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: alaska at Wed Dec 25 22:58:03 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
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 N1 x 1 1
2 N1 y 1 1
3 N1 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
25 H9 x 9 1
26 H9 y 9 1
27 H9 z 9 1
28 H10 x 10 1
29 H10 y 10 1
30 H10 z 10 1
No automatic utilization of translational and rotational invariance of the energy is employed.
Conventional ERI gradients!
Wavefunction type: State average CASSCF
**************************************************
* *
* Molecular gradients *
* *
**************************************************
Irreducible representation: a
---------------------------------------------------------
X Y Z
---------------------------------------------------------
N1 0.03459916 -0.04619056 -0.02202547
C2 0.00684142 -0.03170627 -0.00384509
C3 0.05090372 0.04704036 0.01587536
C4 -0.01187984 -0.02047325 0.01337008
H5 -0.00681403 0.05223048 -0.03111775
H6 -0.03143226 0.01258983 0.03205890
H7 0.00178005 -0.00670509 0.01023037
H8 -0.04362218 -0.01631404 0.00127258
H9 -0.01110729 0.01044352 -0.00571383
H10 0.01073124 -0.00091499 -0.01010515
---------------------------------------------------------
--- Stop Module: alaska at Wed Dec 25 22:58:04 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
>>> EXPORT MOLCAS_TRAP = UNKNOWN_VARIABLE
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: slapaf at Wed Dec 25 22:58:04 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Slapaf input parameters:
------------------------
Max iterations: 2000
Convergence test a la Schlegel.
Convergence criterion on gradient/para.<=: 0.2E-01
Convergence criterion on step/parameter<=: 0.2E-01
Convergence criterion on energy change <=: 0.5E-01
Max change of an internal coordinate: 0.30E+00
Line search is performed
-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
Max number of points in Hessian update: 5
-Relaxation will be done on non-redundant internal coordinates, based on
force constant weighted redundant internal coordinates.
-The origin of the hyper sphere is defined implicitly.
--
******************************************
* Statistics of the internal coordinates *
******************************************
Translations and Rotations: 0
Bonds : 9
Angles : 12
Torsions : 12
Out-of-plane angles : 6
**********************************************************************************************************************
* 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 -170.17193019 0.00000000 0.255512 0.101622 nrc006 -0.136253* nrc012 -170.19843293 RS-RFO None 0
2 -170.20612693 -0.03419674 0.139289 -0.047608 nrc019 0.136816* nrc022 -170.22185392 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.1608E-01 8.0000E-02 No + 2.8432E-02 2.0000E-02 No +
+-----+----------------------------------+----------------------------------+
+ Max + 2.5896E-01 1.2000E-01 No + 4.7608E-02 3.0000E-02 No +
+-----+----------------------------------+----------------------------------+
+ dE + 3.4197E-02 5.0000E-02 Yes +
+-----+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
N1 -0.248506 0.029303 -0.014171
C2 0.166593 -0.592815 2.597464
C3 2.191007 0.669060 3.865625
C4 2.711665 -0.019809 6.321480
H5 -1.268942 1.514692 -0.737521
H6 0.528222 -1.169315 -1.309528
H7 -1.431763 -1.397229 3.562318
H8 2.748320 2.343342 2.877373
H9 1.360069 -1.132796 7.335001
H10 4.394117 0.674465 7.203380
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
N1 -0.131504 0.015507 -0.007499
C2 0.088157 -0.313704 1.374519
C3 1.159431 0.354051 2.045601
C4 1.434951 -0.010482 3.345183
H5 -0.671495 0.801541 -0.390279
H6 0.279523 -0.618775 -0.692972
H7 -0.757657 -0.739382 1.885098
H8 1.454348 1.240043 1.522640
H9 0.719718 -0.599450 3.881515
H10 2.325267 0.356911 3.811864
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 N1 2 C2 3 C3 4 C4 5 H5
1 N1 0.000000
2 C2 2.716610 0.000000
3 C3 4.627454 2.701631 0.000000
4 C4 6.993246 4.546870 2.603238 0.000000
5 H5 1.941882 4.198150 5.820248 8.247994 0.000000
6 H6 1.928196 3.965818 5.738178 8.020042 3.280379
7 H7 4.028196 2.032922 4.181627 5.165100 5.195615
8 H8 4.764112 3.919781 2.022489 4.177045 5.467404
9 H9 7.612379 4.915305 3.996712 2.023061 8.893059
10 H10 8.605999 6.379061 3.999291 2.022476 9.789490
6 H6 7 H7 8 H8 9 H9 10 H10
6 H6 0.000000
7 H7 5.256270 0.000000
8 H8 5.898960 5.651029 0.000000
9 H9 8.684537 4.700786 5.820759 0.000000
10 H10 9.529652 7.175662 4.920176 3.533973 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 N1 2 C2 3 C3 4 C4 5 H5
1 N1 0.000000
2 C2 1.437568 0.000000
3 C3 2.448743 1.429642 0.000000
4 C4 3.700667 2.406100 1.377574 0.000000
5 H5 1.027600 2.221565 3.079943 4.364651 0.000000
6 H6 1.020358 2.098620 3.036513 4.244023 1.735902
7 H7 2.131630 1.075776 2.212822 2.733253 2.749401
8 H8 2.521060 2.074259 1.070255 2.210397 2.893226
9 H9 4.028297 2.601067 2.114969 1.070558 4.706004
10 H10 4.554098 3.375654 2.116334 1.070248 5.180375
6 H6 7 H7 8 H8 9 H9 10 H10
6 H6 0.000000
7 H7 2.781498 0.000000
8 H8 3.121595 2.990396 0.000000
9 H9 4.595659 2.487549 3.080213 0.000000
10 H10 5.042874 3.797197 2.603645 1.870098 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 C2 1 N1 5 H5 127.85
2 C2 1 N1 6 H6 116.23
5 H5 1 N1 6 H6 115.91
1 N1 2 C2 3 C3 117.31
1 N1 2 C2 7 H7 115.26
3 C3 2 C2 7 H7 123.45
2 C2 3 C3 4 C4 117.98
2 C2 3 C3 8 H8 111.33
4 C4 3 C3 8 H8 128.68
3 C3 4 C4 9 H9 118.98
3 C3 4 C4 10 H10 119.14
9 H9 4 C4 10 H10 121.75
***************************************************************
* Valence Dihedral Angles / Degree *
***************************************************************
Atom centers Phi1 Phi2 Theta
5 H5 1 N1 2 C2 7 H7 127.85 115.26 74.11
6 H6 1 N1 2 C2 7 H7 116.23 115.26 -104.34
3 C3 2 C2 1 N1 5 H5 117.31 127.85 -84.26
3 C3 2 C2 1 N1 6 H6 117.31 116.23 97.29
1 N1 2 C2 3 C3 4 C4 117.31 117.98 -176.07
1 N1 2 C2 3 C3 8 H8 117.31 111.33 18.67
7 H7 2 C2 3 C3 8 H8 123.45 111.33 -137.78
4 C4 3 C3 2 C2 7 H7 117.98 123.45 27.48
2 C2 3 C3 4 C4 9 H9 117.98 118.98 -13.95
2 C2 3 C3 4 C4 10 H10 117.98 119.14 170.13
8 H8 3 C3 4 C4 9 H9 128.68 118.98 148.38
8 H8 3 C3 4 C4 10 H10 128.68 119.14 -27.54
**************************************************
* Radius of hypersphere / au*amu**(1/2)/amu(1/2) *
**************************************************
0.1367
--
[ process 0]: xquit (rc = 64): _CONTINUE_LOOP_
--- Stop Module: slapaf at Wed Dec 25 22:58:04 2019 /rc=_RC_CONTINUE_LOOP_ ---
*** files: additional391.geo.molden additional391.slapaf.h5 additional391.structure additional391.Opt.xyz xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
>>> END DO
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: seward at Wed Dec 25 22:58:05 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Geometry read from RUNFILE
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
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 109.52217980 au
Basis set specifications :
Symmetry species a
Basis functions 48
Input file to MOLDEN was generated!
--- Stop Module: seward at Wed Dec 25 22:58:16 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: additional391.GssOrb additional391.guessorb.h5 additional391.guessorb.molden xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
--- Module seward spent 11 seconds ---
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: rasscf at Wed Dec 25 22:58:16 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Header of the ONEINT file:
--------------------------
Integrals generated by seward 4.2.0 , Wed Dec 25 22:58:05 2019
OrdInt status: non-squared
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 N1 -0.13150355 0.01550650 -0.00749885
2 C2 0.08815722 -0.31370393 1.37451858
3 C3 1.15943076 0.35405124 2.04560089
4 C4 1.43495121 -0.01048222 3.34518325
5 H5 -0.67149508 0.80154057 -0.39027906
6 H6 0.27952330 -0.61877486 -0.69297221
7 H7 -0.75765651 -0.73938195 1.88509755
8 H8 1.45434850 1.24004332 1.52264008
9 H9 0.71971762 -0.59945006 3.88151528
10 H10 2.32526654 0.35691138 3.81186449
-----------------------------------------------------
Nuclear repulsion energy = 109.52217980
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 26
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 13
Number of active orbitals 4
Number of secondary orbitals 31
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 13
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Secondary orbitals 31
Deleted orbitals 0
Number of basis functions 48
--
++ CI expansion specifications:
----------------------------
Number of CSFs 20
Number of determinants 21
Number of root(s) required 2
Root chosen for geometry opt. 2
CI roots used 1 2
weights 0.500 0.500
highest root included in the CI 2
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
--
Starting CI array(s) will be read from file
File JOBOLD not found -- use JOBIPH.
The MO-coefficients are taken from the file:
JOBIPH
Title:(No title given)
Total molecular charge 1.00
************************************************************************************************************************
* *
* 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 7 0 -170.22827532 0.00E+00 0.19E-01 9 35 1 -0.33E-01* 0.14 0.00 SX NO 0:00:00
2 1 7 0 -170.23279931 -0.45E-02* -0.11E-01 9 35 1 -0.72E-02* 0.14 0.00 SX NO 0:00:00
3 1 6 0 -170.23327642 -0.48E-03* 0.65E-02 9 18 1 0.32E-02* 0.14 0.00 SX NO 0:00:00
4 1 6 0 -170.23336899 -0.93E-04* -0.36E-02 9 14 1 -0.12E-02* 0.14 0.00 SX NO 0:00:00
5 1 6 0 -170.23339227 -0.23E-04* -0.33E-02 9 14 1 -0.70E-03* 0.14 1.90 LS YES 0:00:00
6 1 5 0 -170.23339962 -0.73E-05* 0.12E-02 5 48 1 0.72E-03* 0.14 1.05 QN YES 0:00:00
7 1 5 0 -170.23340199 -0.24E-05* 0.45E-03 9 18 1 -0.22E-03* 0.14 0.94 QN YES 0:00:00
8 1 4 0 -170.23340236 -0.37E-06* 0.38E-03 9 18 1 -0.88E-04 0.14 1.84 LS YES 0:00:00
9 1 5 0 -170.23340242 -0.61E-07* -0.16E-03 5 48 1 0.90E-04 0.14 0.77 QN YES 0:00:00
10 1 4 0 -170.23340248 -0.60E-07* -0.16E-03 10 24 1 -0.22E-04 0.14 1.13 QN YES 0:00:00
11 1 4 0 -170.23340249 -0.13E-07* -0.19E-03 10 24 1 0.16E-04 0.14 1.38 QN YES 0:00:00
12 1 4 0 -170.23340250 -0.64E-08 -0.31E-04 5 48 1 -0.11E-04 0.14 1.01 QN YES 0:00:00
Convergence after 12 iterations
13 1 4 0 -170.23340250 -0.13E-08 -0.31E-04 8 22 1 -0.33E-05 0.14 1.01 QN YES 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= -170.242799
conf/sym 1111 Coeff Weight
1 2200 -0.94596 0.89485
4 u2d0 -0.23181 0.05374
6 2020 0.17581 0.03091
8 2002 0.10852 0.01178
10 udud -0.05128 0.00263
printout of CI-coefficients larger than 0.05 for root 2
energy= -170.224006
conf/sym 1111 Coeff Weight
1 2200 -0.23445 0.05497
4 u2d0 0.92487 0.85538
6 2020 0.05177 0.00268
9 ud20 -0.05219 0.00272
10 udud 0.21722 0.04719
15 uudd 0.10101 0.01020
17 u0d2 0.15500 0.02403
Natural orbitals and occupation numbers for root 1
sym 1: 1.995703 1.902761 0.078670 0.022866
Natural orbitals and occupation numbers for root 2
sym 1: 1.320931 1.887600 0.683542 0.107927
************************************************************************************************************************
* *
* Final results *
* *
************************************************************************************************************************
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 26
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 13
Number of active orbitals 4
Number of secondary orbitals 31
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 13
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Secondary orbitals 31
Deleted orbitals 0
Number of basis functions 48
--
++ CI expansion specifications:
----------------------------
Number of CSFs 20
Number of determinants 21
Number of root(s) required 2
CI roots used 1 2
weights 0.500 0.500
highest root included in the CI 2
Root passed to geometry opt. 2
--
++ Final optimization conditions:
------------------------------
Average CI energy -170.23340250
RASSCF energy for state 2 -170.22400570
Super-CI energy -0.00000000
RASSCF energy change -0.00000000
Max change in MO coefficients -0.819E-04
Max non-diagonal density matrix element -0.308E-04
Maximum BLB matrix element -0.335E-05
(orbital pair 8, 22 in symmetry 1)
Norm of electronic gradient 0.249E+00
--
Final state energy(ies):
------------------------
:: RASSCF root number 1 Total energy: -170.24279931
:: RASSCF root number 2 Total energy: -170.22400570
++ 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 -15.7781 -11.4941 -11.4100 -11.4032 -1.4461 -1.2857 -1.1208 -0.9986 -0.9324 -0.9044
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 N1 1s 0.9857 -0.0000 -0.0000 -0.0001 -0.2025 0.0745 -0.0593 0.0102 -0.0020 -0.0058
2 N1 2s 0.0997 0.0001 0.0001 -0.0007 0.1885 -0.0680 0.0558 -0.0120 0.0035 0.0031
3 N1 *s -0.0568 0.0069 0.0008 0.0023 0.6205 -0.2603 0.2246 -0.0362 0.0018 0.0310
4 N1 2px 0.0002 0.0001 -0.0000 -0.0001 0.0104 0.0169 -0.0265 -0.0216 -0.2306 -0.0224
5 N1 *px -0.0017 0.0006 0.0009 0.0005 0.0147 0.0122 -0.0241 -0.0088 -0.2272 -0.0266
6 N1 2py -0.0005 -0.0003 -0.0002 -0.0000 -0.0111 0.0033 0.0258 -0.0688 0.3194 0.0593
7 N1 *py 0.0025 0.0014 0.0011 0.0001 -0.0201 0.0055 0.0259 -0.0679 0.3210 0.0563
8 N1 2pz 0.0011 -0.0003 0.0002 -0.0002 0.0316 0.0456 -0.1586 0.1144 -0.0042 0.2888
9 N1 *pz -0.0070 0.0045 0.0008 0.0016 0.0433 0.0177 -0.1232 0.1078 -0.0100 0.2925
10 C2 1s -0.0003 0.9870 -0.0021 0.0015 -0.1066 -0.0779 0.1394 -0.0680 -0.0064 0.0121
11 C2 2s -0.0012 0.0959 0.0028 -0.0009 0.1220 0.0917 -0.1551 0.0728 0.0071 -0.0131
12 C2 *s 0.0154 -0.0657 -0.0259 0.0006 0.1806 0.1575 -0.3965 0.2440 0.0511 -0.0861
13 C2 2px -0.0002 -0.0000 0.0008 -0.0005 -0.0040 0.0636 0.0009 -0.1878 -0.0572 -0.0163
14 C2 *px -0.0009 -0.0062 -0.0103 0.0010 0.0020 0.0028 -0.0002 -0.1113 -0.0439 0.0182
15 C2 2py 0.0000 0.0009 0.0005 0.0000 0.0368 0.0388 -0.0270 -0.1046 0.0106 0.0738
16 C2 *py 0.0044 -0.0080 -0.0069 -0.0002 0.0091 0.0177 -0.0233 -0.0568 -0.0007 0.0390
17 C2 2pz -0.0005 -0.0003 0.0001 -0.0007 -0.0757 0.0918 -0.0224 -0.0262 0.1076 -0.2549
18 C2 *pz -0.0140 -0.0032 -0.0073 0.0024 0.0247 0.0078 -0.0353 0.0343 0.0496 -0.1157
19 C3 1s 0.0001 -0.0026 -0.9870 0.0185 -0.0434 -0.1638 -0.0008 0.1151 0.0027 0.0118
20 C3 2s 0.0001 -0.0032 -0.0987 -0.0013 0.0491 0.1787 0.0013 -0.1190 -0.0029 -0.0121
21 C3 *s -0.0038 0.0200 0.0811 0.0207 0.0791 0.3756 -0.0062 -0.3984 -0.0088 -0.0438
22 C3 2px 0.0003 0.0010 0.0013 -0.0004 -0.0324 -0.0384 0.1057 -0.0112 -0.0232 0.1018
23 C3 *px -0.0002 -0.0118 -0.0100 0.0027 -0.0031 -0.0376 0.0188 0.0114 -0.0104 0.0602
24 C3 2py 0.0002 0.0007 0.0007 0.0007 -0.0112 -0.0366 0.0102 -0.0815 -0.0271 0.1305
25 C3 *py -0.0015 -0.0044 -0.0091 -0.0035 0.0061 -0.0217 -0.0057 -0.0466 -0.0236 0.1039
26 C3 2pz 0.0005 0.0008 -0.0005 -0.0019 -0.0178 0.0578 0.1550 0.1083 0.0130 -0.0688
27 C3 *pz 0.0015 -0.0104 0.0054 0.0127 0.0020 0.0254 0.0330 0.0541 0.0071 -0.0762
28 C4 1s -0.0001 -0.0017 0.0189 0.9867 -0.0135 -0.1244 -0.1410 -0.0862 0.0082 -0.0342
29 C4 2s -0.0008 -0.0015 0.0052 0.0963 0.0190 0.1422 0.1524 0.0909 -0.0088 0.0329
30 C4 *s 0.0009 0.0043 -0.0265 -0.0675 0.0153 0.2514 0.3974 0.2929 -0.0303 0.1613
31 C4 2px 0.0005 0.0004 -0.0004 -0.0003 -0.0093 -0.0332 0.0130 -0.0102 -0.0231 0.1328
32 C4 *px -0.0027 -0.0007 0.0071 0.0025 0.0071 -0.0043 -0.0008 -0.0222 -0.0129 0.0947
33 C4 2py 0.0002 0.0003 0.0003 0.0001 0.0044 0.0248 0.0168 -0.0434 -0.0202 0.0473
34 C4 *py -0.0008 0.0008 -0.0011 -0.0020 0.0052 0.0102 0.0071 -0.0159 -0.0187 0.0368
35 C4 2pz 0.0005 0.0008 -0.0014 -0.0005 -0.0144 -0.0857 -0.0158 0.0976 -0.0139 0.0906
36 C4 *pz -0.0023 -0.0038 0.0126 0.0074 0.0116 -0.0073 -0.0193 0.0351 -0.0105 0.0337
37 H5 1s 0.0007 -0.0011 -0.0002 -0.0002 0.0928 -0.0515 0.0817 -0.0522 0.2220 -0.0211
38 H5 *s 0.0067 0.0014 0.0002 0.0003 0.0091 -0.0141 0.0299 -0.0237 0.1145 -0.0081
39 H6 1s 0.0015 -0.0004 0.0002 -0.0001 0.0956 -0.0513 0.0778 -0.0324 -0.1719 -0.1468
40 H6 *s 0.0070 0.0032 -0.0001 0.0004 0.0035 -0.0136 0.0313 -0.0160 -0.0883 -0.0829
41 H7 1s -0.0006 -0.0018 0.0012 -0.0002 0.0402 0.0422 -0.1003 0.1441 0.0577 -0.0952
42 H7 *s 0.0017 0.0116 -0.0009 -0.0005 -0.0123 0.0028 -0.0148 0.0512 0.0289 -0.0505
43 H8 1s -0.0000 -0.0015 0.0017 -0.0009 0.0201 0.0714 -0.0122 -0.1510 -0.0199 0.0872
44 H8 *s 0.0020 0.0006 -0.0098 0.0018 -0.0065 0.0023 0.0023 -0.0589 -0.0042 0.0393
45 H9 1s -0.0007 -0.0003 0.0015 -0.0014 0.0077 0.0614 0.0841 0.1099 0.0050 -0.0106
46 H9 *s 0.0003 0.0006 0.0018 0.0128 -0.0019 0.0010 0.0144 0.0442 0.0052 -0.0052
47 H10 1s 0.0002 -0.0002 0.0005 -0.0016 0.0038 0.0518 0.0982 0.0775 -0.0244 0.1205
48 H10 *s 0.0019 0.0017 -0.0022 0.0122 -0.0095 -0.0078 0.0229 0.0311 -0.0107 0.0563
Orbital 11 12 13 14 15 16 17 18 19 20
Energy -0.8493 -0.7950 -0.7506 0.0000 0.0000 0.0000 0.0000 0.0490 0.1074 0.1172
Occ. No. 2.0000 2.0000 2.0000 1.4999 1.8937 0.5359 0.0705 0.0000 0.0000 0.0000
1 N1 1s -0.0039 0.0222 -0.0023 0.0027 0.0058 -0.0094 -0.0028 0.1541 0.0063 0.0028
2 N1 2s 0.0040 -0.0180 0.0005 0.0012 -0.0051 0.0084 -0.0004 -0.0667 0.0007 0.0045
3 N1 *s 0.0133 -0.0943 0.0220 -0.0333 -0.0331 0.0595 0.0314 -1.5220 -0.0856 -0.0295
4 N1 2px 0.0659 0.0034 -0.0446 -0.4067 -0.0379 0.0296 -0.0169 0.0188 0.0343 0.0253
5 N1 *px 0.0497 0.0024 -0.0379 -0.5213 -0.0499 0.0200 -0.0015 0.0557 0.0314 0.0474
6 N1 2py 0.0644 0.0106 -0.0490 -0.2718 0.0084 -0.0490 -0.0352 -0.0141 -0.0718 0.0229
7 N1 *py 0.0564 0.0132 -0.0470 -0.3432 0.0191 -0.0391 -0.0300 -0.0366 -0.2730 0.0491
8 N1 2pz 0.0438 -0.1811 0.0268 0.0003 -0.0042 0.0091 -0.0000 0.0614 0.0009 -0.1351
9 N1 *pz 0.0424 -0.1967 0.0386 -0.0150 -0.0064 0.0207 0.0143 0.2109 -0.0110 -0.4615
10 C2 1s -0.0012 -0.0268 0.0369 -0.0014 -0.0146 0.0290 0.0180 -0.0387 0.0699 -0.0385
11 C2 2s 0.0047 0.0244 -0.0431 0.0068 0.0156 -0.0328 -0.0204 0.0212 -0.0355 0.0398
12 C2 *s -0.0031 0.1591 -0.1268 -0.0293 0.0488 -0.1492 -0.1316 0.2357 -0.9625 0.3574
13 C2 2px 0.2357 -0.0042 -0.1602 0.0924 0.0998 -0.2066 -0.1488 -0.0374 0.1618 -0.0471
14 C2 *px 0.2013 -0.0104 -0.1250 0.0204 0.1068 -0.2773 -0.1418 -0.1413 0.6652 -0.2951
15 C2 2py 0.1491 -0.0264 -0.0844 0.0602 -0.1947 0.3371 0.2467 0.0445 0.0903 -0.0014
16 C2 *py 0.1270 -0.0277 -0.0914 0.0327 -0.2008 0.4042 0.2619 0.0647 0.3129 -0.0959
17 C2 2pz -0.0316 0.1652 -0.0721 0.0015 -0.0502 0.0865 0.0707 -0.1200 -0.1167 -0.0626
18 C2 *pz -0.0242 0.1242 -0.0226 -0.0573 -0.0626 0.1312 0.0884 -0.2862 -0.3639 -0.3683
19 C3 1s 0.0315 0.0194 -0.0171 -0.0305 -0.0127 -0.0047 -0.0179 0.0072 -0.0421 -0.0665
20 C3 2s -0.0305 -0.0245 0.0138 0.0248 0.0129 0.0070 0.0185 -0.0147 0.0312 0.0236
21 C3 *s -0.1605 -0.0790 0.0940 0.2184 0.0461 0.0097 0.0833 0.0453 0.3211 1.1622
22 C3 2px -0.1718 -0.0420 0.1351 -0.1010 0.2318 -0.0004 0.3380 0.0191 -0.0066 0.0481
23 C3 *px -0.0806 -0.0019 0.1261 -0.1031 0.2398 0.0161 0.3578 -0.0468 -0.0313 0.0369
24 C3 2py -0.1182 0.1254 0.1983 -0.0278 -0.1903 -0.0262 -0.3123 0.0112 0.0757 0.1240
25 C3 *py -0.0638 0.1331 0.1946 -0.0535 -0.2147 -0.0569 -0.3710 -0.0213 0.3753 0.4235
26 C3 2pz -0.1284 -0.2744 -0.0345 -0.0714 -0.1317 -0.0098 -0.1941 0.0142 -0.0379 -0.0668
27 C3 *pz -0.0427 -0.2293 -0.0987 0.0263 -0.1258 -0.0315 -0.2057 -0.0394 -0.0994 -0.3002
28 C4 1s -0.0209 -0.0022 0.0046 0.0076 0.0008 -0.0062 0.0050 -0.0287 0.0491 -0.0815
29 C4 2s 0.0175 -0.0093 -0.0097 -0.0048 -0.0026 0.0062 -0.0060 0.0237 -0.0246 0.0457
30 C4 *s 0.0907 0.1120 0.0326 -0.0974 -0.0096 0.0330 -0.0259 0.3029 -0.6106 1.1196
31 C4 2px -0.1452 0.1469 -0.2476 0.0128 0.1190 0.1544 -0.1796 -0.0079 0.0845 0.0642
32 C4 *px -0.1280 0.1018 -0.2587 0.0350 0.1206 0.2073 -0.2600 0.0719 0.3045 0.3530
33 C4 2py -0.1596 -0.0286 -0.1537 -0.0042 -0.2076 -0.2666 0.2815 -0.0023 0.0524 -0.0040
34 C4 *py -0.1160 -0.0059 -0.1663 -0.0076 -0.2128 -0.3212 0.3392 0.0220 0.1924 -0.0534
35 C4 2pz 0.1665 0.3007 0.0289 0.0442 -0.0660 -0.1107 0.1189 -0.0163 -0.0756 0.1016
36 C4 *pz 0.0952 0.1520 -0.0182 0.0777 -0.0702 -0.1403 0.1551 0.0458 -0.3754 0.5080
37 H5 1s 0.0032 0.0285 -0.0143 0.0032 0.0324 -0.0792 -0.0320 0.0822 0.0361 0.0217
38 H5 *s 0.0002 0.0207 -0.0039 -0.0025 0.0381 -0.1019 -0.0414 0.9540 0.3794 -0.1867
39 H6 1s -0.0246 0.0634 -0.0045 0.0031 -0.0312 0.0733 0.0331 0.0763 -0.0283 -0.0226
40 H6 *s -0.0177 0.0468 -0.0005 -0.0030 -0.0327 0.0894 0.0474 0.8765 -0.2845 -0.4109
41 H7 1s -0.1556 0.0962 0.0532 -0.1035 0.0109 0.0186 0.0438 -0.0183 0.0316 0.0476
42 H7 *s -0.0804 0.0602 0.0460 -0.1129 0.0273 -0.0041 0.0696 -0.1017 1.4759 -0.2302
43 H8 1s -0.0830 0.1185 0.1794 0.0008 0.0166 -0.0028 -0.0405 -0.0306 -0.0586 -0.0368
44 H8 *s -0.0513 0.0618 0.1114 -0.0309 0.0505 0.0037 -0.0264 -0.0524 -0.7783 -1.1774
45 H9 1s 0.1790 0.0520 0.1832 -0.0020 0.0133 -0.0004 0.0160 0.0111 0.0233 0.0107
46 H9 *s 0.1010 0.0521 0.1238 -0.0072 0.0281 0.0070 0.0027 -0.1043 0.9435 -0.5034
47 H10 1s -0.0383 0.1590 -0.1751 0.0200 -0.0122 -0.0062 -0.0057 -0.0253 0.0090 -0.0716
48 H10 *s -0.0077 0.1112 -0.0925 0.0179 -0.0177 -0.0152 0.0059 -0.2413 0.0802 -1.1709
Orbital 21 22
Energy 0.1327 0.1450
Occ. No. 0.0000 0.0000
1 N1 1s 0.0065 0.0057
2 N1 2s -0.0016 -0.0043
3 N1 *s -0.0472 0.0158
4 N1 2px -0.1289 0.0957
5 N1 *px -0.4403 0.3163
6 N1 2py 0.2167 -0.1094
7 N1 *py 0.6584 -0.3944
8 N1 2pz 0.0508 -0.0556
9 N1 *pz 0.1840 -0.1339
10 C2 1s -0.0336 -0.1015
11 C2 2s 0.0068 0.0562
12 C2 *s 0.5321 1.4573
13 C2 2px 0.0096 -0.0943
14 C2 *px 0.1451 -0.2271
15 C2 2py -0.0016 -0.0071
16 C2 *py -0.1220 0.0452
17 C2 2pz 0.0185 0.0638
18 C2 *pz 0.1959 0.5910
19 C3 1s -0.0216 0.0004
20 C3 2s 0.0117 0.0078
21 C3 *s 0.2399 -0.0663
22 C3 2px 0.0552 0.1056
23 C3 *px 0.2665 0.5495
24 C3 2py 0.1030 0.0587
25 C3 *py 0.4704 0.3313
26 C3 2pz 0.0154 0.0443
27 C3 *pz 0.0064 0.2688
28 C4 1s 0.0506 0.0778
29 C4 2s -0.0302 -0.0378
30 C4 *s -0.5841 -1.0329
31 C4 2px 0.0677 0.0562
32 C4 *px 0.2686 0.2279
33 C4 2py 0.0506 0.0384
34 C4 *py 0.1319 0.1281
35 C4 2pz -0.0194 -0.0275
36 C4 *pz -0.1677 -0.1148
37 H5 1s -0.0314 0.0505
38 H5 *s -0.9467 0.6087
39 H6 1s 0.0592 -0.0072
40 H6 *s 1.0703 -0.6011
41 H7 1s -0.0360 -0.0498
42 H7 *s -0.2888 -1.2466
43 H8 1s -0.0312 -0.0260
44 H8 *s -0.6968 -0.3550
45 H9 1s 0.0464 0.0736
46 H9 *s 0.7891 0.9392
47 H10 1s -0.0137 -0.0190
48 H10 *s -0.0225 0.1745
--
Von Neumann Entropy (Root 1) = 0.32887
Mulliken population analysis for root number: 1
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
N1 C2 C3 C4 H5 H6 H7 H8 H9 H10
1s 1.9870 1.9875 1.9881 1.9875 0.3974 0.4090 0.4746 0.4641 0.4699 0.4683
2s 0.3707 0.4102 0.3991 0.4075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2px 0.7631 0.5490 0.5047 0.5319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2pz 0.5775 0.5011 0.5964 0.5812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2py 0.6486 0.3253 0.5032 0.3928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*s 1.3116 0.8820 0.9575 1.0152 0.1467 0.1464 0.1957 0.2084 0.2326 0.2136
*px 0.9683 0.4204 0.3891 0.5597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*pz 0.6625 0.1930 0.3559 0.2944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*py 0.8397 0.3227 0.5539 0.4352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 8.1289 5.5911 6.2480 6.2052 0.5441 0.5555 0.6704 0.6724 0.7025 0.6818
N-E -1.1289 0.4089 -0.2480 -0.2052 0.4559 0.4445 0.3296 0.3276 0.2975 0.3182
Total electronic charge= 30.000000
Total charge= 1.000000
--
Expectation values of various properties for root number: 1
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= 1.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 2.9892E+00 Y= -3.1945E-01 Z= 9.7076E+00 Total= 1.0162E+01
Center of Charge (Ang)
X= 0.62234010 Y= -0.06650869 Z= 2.02106360
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.6017 0.0182 1.6267
XX= -1.9244E+01 XY= 4.4143E-01 XZ= 4.9170E+00 YY= -2.0407E+01
YZ= -7.3807E-01 ZZ= -9.9529E+00
In traceless form (Debye*Ang)
XX= -4.0641E+00 XY= 6.6215E-01 XZ= 7.3755E+00 YY= -5.8087E+00
YZ= -1.1071E+00 ZZ= 9.8728E+00
--
Von Neumann Entropy (Root 2) = 1.23066
Mulliken population analysis for root number: 2
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
N1 C2 C3 C4 H5 H6 H7 H8 H9 H10
1s 1.9870 1.9876 1.9880 1.9875 0.4064 0.4174 0.4511 0.4643 0.4700 0.4674
2s 0.3709 0.4123 0.3981 0.4074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2px 0.5032 0.5663 0.5078 0.5599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2pz 0.5776 0.5124 0.5989 0.5835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2py 0.5700 0.5347 0.5206 0.4682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*s 1.3114 0.8951 0.9530 1.0146 0.1520 0.1481 0.1839 0.2071 0.2325 0.2130
*px 0.6554 0.4947 0.3951 0.5973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*pz 0.6626 0.1999 0.3594 0.2964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*py 0.7050 0.5196 0.5659 0.5195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 7.3432 6.1225 6.2868 6.4343 0.5584 0.5655 0.6350 0.6715 0.7025 0.6803
N-E -0.3432 -0.1225 -0.2868 -0.4343 0.4416 0.4345 0.3650 0.3285 0.2975 0.3197
Total electronic charge= 30.000000
Total charge= 1.000000
--
Expectation values of various properties for root number: 2
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= 1.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 1.5484E-01 Y= 7.2507E-01 Z= 2.5632E+00 Total= 2.6682E+00
Center of Charge (Ang)
X= 0.03223740 Y= 0.15095487 Z= 0.53363445
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.6017 0.0182 1.6267
XX= -1.8250E+01 XY= 1.1613E+00 XZ= 7.0895E+00 YY= -2.2022E+01
YZ= -1.4180E+00 ZZ= -4.3573E+00
In traceless form (Debye*Ang)
XX= -5.0602E+00 XY= 1.7419E+00 XZ= 1.0634E+01 YY= -1.0718E+01
YZ= -2.1269E+00 ZZ= 1.5779E+01
--
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
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
Natural orbitals for root 2 are written to the RASORB.2 file
Spin density orbitals for root 1 are written to the SPDORB.1 file
Spin density orbitals for root 2 are written to the SPDORB.2 file
--- Stop Module: rasscf at Wed Dec 25 22:58:18 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: additional391.rasscf.molden additional391.rasscf.molden.1 additional391.rasscf.molden.2 additional391.RasOrb additional391.RasOrb.1 additional391.RasOrb.2
additional391.rasscf.h5 additional391.SpdOrb.1 additional391.SpdOrb.2 xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
--- Module rasscf spent 2 seconds ---
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: slapaf at Wed Dec 25 22:58:18 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
[ process 0]: xquit (rc = 65): _INVOKED_OTHER_MODULE_
--- Stop Module: slapaf at Wed Dec 25 22:58:18 2019 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: rassi at Wed Dec 25 22:58:18 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSI
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
********************************************************************************
* *
* General data section *
* *
********************************************************************************
Specific data for JOBIPH file
JOBIPH
-------------------------------------
Header from SEWARD:
Integrals generated by seward 4.2.0 , Wed Dec 25 22:58:05 2019
CASSCF title (first line only):
(No title given)
STATE IRREP: 1
SPIN MULTIPLICITY: 1
ACTIVE ELECTRONS: 4
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 20
Specific data for JOBIPH file
JOBAUTO
-------------------------------------
Header from SEWARD:
Integrals generated by seward 4.2.0 , Wed Dec 25 22:57:46 2019
CASSCF title (first line only):
(No title given)
STATE IRREP: 1
SPIN MULTIPLICITY: 1
ACTIVE ELECTRONS: 4
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 20
###############################################################################
###############################################################################
### ###
### ###
### WARNING: Requested integrals are missing. ###
### ###
### ###
###############################################################################
###############################################################################
SO-Property name, and component:ANGMOM 1
This record cannot be found. Some of the requested
properties cannot be computed. Suggested fix: Try
recomputing one-electron integrals with keyword
'OneOnly', and additional keywords for the
properties needed.
Also missing:ANGMOM 2
Also missing:ANGMOM 3
The following data are common to all the states:
------------------------------------------------
(note: frozen counts as inactive, deleted as secondary)
NR of irreps: 1
Total No./Irrep
Irrep 1
a
INACTIVE 13 13
ACTIVE 4 4
SECONDARY 31 31
BASIS 48 48
RAS1 0 0
RAS2 4 4
RAS3 0 0
Nr of states: 4
State: 1 2 3 4
JobIph: 1 1 2 2
Root nr: 1 2 1 2
OVERLAP MATRIX FOR THE ORIGINAL STATES:
1.00000000
0.00000000 1.00000000
0.83555701 0.55356987 1.00000000
-0.56458349 0.83319123 -0.00000000 1.00000000
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 274 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: rassi at Wed Dec 25 22:58:19 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: additional391.rassi.h5 xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
--- Module rassi spent 1 second ---
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: slapaf at Wed Dec 25 22:58:19 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Overlaps with previous states
mat. size = 2x 2
0.8355570108249702 0.5535698670316437
-0.5645834921939397 0.8331912263425360
Root map
Original Prev. This
root iter. iter.
----------------------
1 2 2
2 1 1
----------------------
[ process 0]: xquit (rc = 65): _INVOKED_OTHER_MODULE_
--- Stop Module: slapaf at Wed Dec 25 22:58:20 2019 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: alaska at Wed Dec 25 22:58:20 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
[ process 0]: xquit (rc = 65): _INVOKED_OTHER_MODULE_
--- Stop Module: alaska at Wed Dec 25 22:58:20 2019 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: mclr at Wed Dec 25 22:58:20 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Ordinary integral handling
No .RLXPT2 or MCKINT , I hope that is OK
Seward mode is assumed, reading perturbation from ONEINT
OrdInt status: non-squared
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 26
Number of electrons in active shells 4
Max number of holes in RAS1 space 0
Max number of electrons in RAS3 space 0
Number of inactive orbitals 13
Number of active orbitals 4
Number of secondary orbitals 31
Spin quantum number 0.0
State symmetry 1
Number of roots 2
States considered 1 2
Weights 0.500 0.500
Symmetry species 1
Skiped sym. species 0
Frozen orbitals 0
Inactive orbitals 13
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Deleted orbitals 0
Number of basis functions 48
Number of Orbitals 48
Number of configurations 20
Number of combinations 21
Natural orbitals are used in the last CI
RASSCF state energy = -170.2427993070
Size of explicit Hamiltonian in PCG: 100
--
Convergence threshold= 1.0000E-04
Max number of iterations in PCG: 200
Lagrangian multipliers are calculated for state no. 1
Iteration Delta Res(kappa) Res(CI) DeltaK DeltaC
1 0.0527399 0.0770898 0.0082627 0.0002023 0.0027462
2 0.0046803 0.0218208 0.0070995 0.0001075 0.0001542
3 0.0009495 0.0092622 0.0030950 0.0000324 0.0000206
4 0.0001990 0.0032107 0.0016382 0.0000069 0.0000042
5 0.0000659 0.0020251 0.0008943 0.0000019 0.0000018
6 0.0000298 0.0012147 0.0006744 0.0000011 0.0000006
7 0.0000088 0.0009630 0.0002943 0.0000002 0.0000002
8 0.0000012 0.0002981 0.0001306 0.0000000 0.0000000
9 0.0000001 0.0001079 0.0000435 0.0000000 0.0000000
Perturbation no: 1 converged in 9 steps.
++ Molecular properties:
---------------------
Charge (e):
= 1.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 2.7594E+00 Y= -5.2062E-02 Z= 9.0892E+00 Total= 9.4990E+00
Center of Charge (Ang)
X= 0.57448179 Y= -0.01083910 Z= 1.89232411
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.6017 0.0182 1.6267
XX= -1.8961E+01 XY= 6.2712E-01 XZ= 5.3461E+00 YY= -2.0506E+01
YZ= -9.4096E-01 ZZ= -9.0504E+00
In traceless form (Debye*Ang)
XX= -4.1830E+00 XY= 9.4068E-01 XZ= 8.0192E+00 YY= -6.5001E+00
YZ= -1.4114E+00 ZZ= 1.0683E+01
--
The response parameters are written to the file RESP.
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 57 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: mclr at Wed Dec 25 22:58:20 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: alaska at Wed Dec 25 22:58:20 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
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 N1 x 1 1
2 N1 y 1 1
3 N1 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
25 H9 x 9 1
26 H9 y 9 1
27 H9 z 9 1
28 H10 x 10 1
29 H10 y 10 1
30 H10 z 10 1
No automatic utilization of translational and rotational invariance of the energy is employed.
Conventional ERI gradients!
Wavefunction type: State average CASSCF
**************************************************
* *
* Molecular gradients *
* *
**************************************************
Irreducible representation: a
---------------------------------------------------------
X Y Z
---------------------------------------------------------
N1 -0.01966056 0.02449201 -0.02127251
C2 0.02607480 -0.07277317 0.04791912
C3 0.03468118 0.02684661 0.00359374
C4 0.00050111 -0.01454623 0.01781126
H5 0.00583228 0.02503239 -0.01938139
H6 -0.00559123 -0.01908081 -0.00756335
H7 -0.00720486 0.01050769 -0.00952410
H8 -0.02976197 0.01029486 0.00052207
H9 -0.00921012 0.01215812 -0.00288147
H10 0.00433937 -0.00293148 -0.00922337
---------------------------------------------------------
--- Stop Module: alaska at Wed Dec 25 22:58:21 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
>>> EXPORT MOLCAS_TRAP = UNKNOWN_VARIABLE
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: slapaf at Wed Dec 25 22:58:21 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
[ process 0]: xquit (rc = 65): _INVOKED_OTHER_MODULE_
--- Stop Module: slapaf at Wed Dec 25 22:58:21 2019 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: alaska at Wed Dec 25 22:58:21 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
[ process 0]: xquit (rc = 65): _INVOKED_OTHER_MODULE_
--- Stop Module: alaska at Wed Dec 25 22:58:21 2019 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: mclr at Wed Dec 25 22:58:21 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Ordinary integral handling
No .RLXPT2 or MCKINT , I hope that is OK
Seward mode is assumed, reading perturbation from ONEINT
OrdInt status: non-squared
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 26
Number of electrons in active shells 4
Max number of holes in RAS1 space 0
Max number of electrons in RAS3 space 0
Number of inactive orbitals 13
Number of active orbitals 4
Number of secondary orbitals 31
Spin quantum number 0.0
State symmetry 1
Number of roots 2
States considered 1 2
Weights 0.500 0.500
Symmetry species 1
Skiped sym. species 0
Frozen orbitals 0
Inactive orbitals 13
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Deleted orbitals 0
Number of basis functions 48
Number of Orbitals 48
Number of configurations 20
Number of combinations 21
Natural orbitals are used in the last CI
RASSCF state energy = -170.2240056952
Size of explicit Hamiltonian in PCG: 100
--
Convergence threshold= 1.0000E-04
Max number of iterations in PCG: 200
Lagrangian multipliers are calculated for state no. 2
Iteration Delta Res(kappa) Res(CI) DeltaK DeltaC
1 0.0527399 0.0770898 0.0082627 0.0002023 0.0027462
2 0.0046803 0.0218208 0.0070995 0.0001075 0.0001542
3 0.0009495 0.0092622 0.0030950 0.0000324 0.0000206
4 0.0001990 0.0032107 0.0016382 0.0000069 0.0000042
5 0.0000659 0.0020251 0.0008943 0.0000019 0.0000018
6 0.0000298 0.0012147 0.0006744 0.0000011 0.0000006
7 0.0000088 0.0009630 0.0002943 0.0000002 0.0000002
8 0.0000012 0.0002981 0.0001306 0.0000000 0.0000000
9 0.0000001 0.0001079 0.0000435 0.0000000 0.0000000
Perturbation no: 1 converged in 9 steps.
++ Molecular properties:
---------------------
Charge (e):
= 1.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 3.8472E-01 Y= 4.5767E-01 Z= 3.1815E+00 Total= 3.2372E+00
Center of Charge (Ang)
X= 0.08009570 Y= 0.09528527 Z= 0.66237394
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.6017 0.0182 1.6267
XX= -1.8533E+01 XY= 9.7559E-01 XZ= 6.6603E+00 YY= -2.1923E+01
YZ= -1.2151E+00 ZZ= -5.2598E+00
In traceless form (Debye*Ang)
XX= -4.9413E+00 XY= 1.4634E+00 XZ= 9.9905E+00 YY= -1.0027E+01
YZ= -1.8226E+00 ZZ= 1.4968E+01
--
The response parameters are written to the file RESP.
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 57 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: mclr at Wed Dec 25 22:58:22 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: alaska at Wed Dec 25 22:58:22 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
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 N1 x 1 1
2 N1 y 1 1
3 N1 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
25 H9 x 9 1
26 H9 y 9 1
27 H9 z 9 1
28 H10 x 10 1
29 H10 y 10 1
30 H10 z 10 1
No automatic utilization of translational and rotational invariance of the energy is employed.
Conventional ERI gradients!
Wavefunction type: State average CASSCF
**************************************************
* *
* Molecular gradients *
* *
**************************************************
Irreducible representation: a
---------------------------------------------------------
X Y Z
---------------------------------------------------------
N1 0.00031199 0.00978815 0.00785802
C2 -0.00415792 -0.02700880 -0.01075155
C3 0.05556913 -0.00402547 0.01286527
C4 -0.00711004 -0.01409437 0.00462299
H5 -0.01558055 -0.00332841 -0.00911895
H6 0.01500185 0.00298504 0.00150326
H7 -0.00831553 0.02153422 0.00615542
H8 -0.03120600 0.00528066 -0.00399652
H9 -0.00825856 0.00838732 -0.00280160
H10 0.00374562 0.00048166 -0.00633633
---------------------------------------------------------
--- Stop Module: alaska at Wed Dec 25 22:58:23 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
>>> EXPORT MOLCAS_TRAP = UNKNOWN_VARIABLE
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: slapaf at Wed Dec 25 22:58:23 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Slapaf input parameters:
------------------------
Max iterations: 2000
Convergence test a la Schlegel.
Convergence criterion on gradient/para.<=: 0.2E-01
Convergence criterion on step/parameter<=: 0.2E-01
Convergence criterion on energy change <=: 0.5E-01
Max change of an internal coordinate: 0.30E+00
Line search is performed
-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
Max number of points in Hessian update: 5
-Relaxation will be done on non-redundant internal coordinates, based on
force constant weighted redundant internal coordinates.
-The origin of the hyper sphere is defined implicitly.
--
******************************************
* Statistics of the internal coordinates *
******************************************
Translations and Rotations: 0
Bonds : 9
Angles : 12
Torsions : 12
Out-of-plane angles : 6
**********************************************************************************************************************
* 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 -170.17193019 0.00000000 0.255512 0.101622 nrc006 -0.136253* nrc012 -170.19843293 RS-RFO None 0
2 -170.20612693 -0.03419674 0.139289 -0.047608 nrc019 0.136816* nrc022 -170.22185392 RS-RFO BFGS 0
3 -170.22400570 -0.01787876 0.083203 0.025728 nrc012 0.194718* nrc023 -170.23206944 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.2087E-01 8.0000E-02 No + 1.6984E-02 2.0000E-02 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 2.2279E-01 1.2000E-01 No + 2.5728E-02 3.0000E-02 Yes +
+-----+----------------------------------+----------------------------------+
+ dE + 1.7879E-02 5.0000E-02 Yes +
+-----+----------------------------------+
Geometry is converged in 3 iterations to a Minimum Structure
*****************************************************************************************************************
*****************************************************************************************************************
++ 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
N1 -0.286624 0.019427 -0.043897
C2 0.160045 -0.585532 2.556362
C3 2.145912 0.641740 3.864107
C4 2.705219 0.023238 6.341261
H5 -1.255794 1.493225 -0.659682
H6 0.404199 -1.169789 -1.419487
H7 -1.451126 -1.458014 3.411608
H8 2.937892 2.305592 2.987912
H9 1.437284 -1.117725 7.430311
H10 4.353776 0.766738 7.232925
*********************************************************
* Nuclear coordinates of the final structure / Angstrom *
*********************************************************
ATOM X Y Z
N1 -0.151675 0.010280 -0.023229
C2 0.084692 -0.309850 1.352769
C3 1.135568 0.339594 2.044797
C4 1.431540 0.012297 3.355651
H5 -0.664538 0.790181 -0.349089
H6 0.213893 -0.619026 -0.751160
H7 -0.767903 -0.771548 1.805345
H8 1.554665 1.220067 1.581135
H9 0.760578 -0.591475 3.931951
H10 2.303919 0.405740 3.827499
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 N1 2 C2 3 C3 4 C4 5 H5
1 N1 0.000000
2 C2 2.706813 0.000000
3 C3 4.645105 2.675829 0.000000
4 C4 7.051340 4.601519 2.613745 0.000000
5 H5 1.868305 4.082741 5.723749 8.177023 0.000000
6 H6 1.945178 4.025959 5.850775 8.182128 3.228704
7 H7 3.934389 2.022014 4.189558 5.296431 5.032233
8 H8 4.981558 4.032526 2.040430 4.063032 5.617106
9 H9 7.754274 5.066552 4.039267 2.023731 8.917271
10 H10 8.662790 6.425438 4.029792 2.016332 9.710217
6 H6 7 H7 8 H8 9 H9 10 H10
6 H6 0.000000
7 H7 5.183125 0.000000
8 H8 6.158168 5.797217 0.000000
9 H9 8.910045 4.960714 5.805673 0.000000
10 H10 9.706366 7.297182 4.732118 3.477943 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 N1 2 C2 3 C3 4 C4 5 H5
1 N1 0.000000
2 C2 1.432384 0.000000
3 C3 2.458084 1.415988 0.000000
4 C4 3.731408 2.435019 1.383134 0.000000
5 H5 0.988664 2.160493 3.028877 4.327094 0.000000
6 H6 1.029344 2.130446 3.096097 4.329796 1.708556
7 H7 2.081989 1.070004 2.217019 2.802751 2.662943
8 H8 2.636127 2.133921 1.079749 2.150064 2.972445
9 H9 4.103385 2.681104 2.137488 1.070912 4.718817
10 H10 4.584151 3.400195 2.132474 1.066997 5.138426
6 H6 7 H7 8 H8 9 H9 10 H10
6 H6 0.000000
7 H7 2.742792 0.000000
8 H8 3.258762 3.067755 0.000000
9 H9 4.714993 2.625097 3.072230 0.000000
10 H10 5.136387 3.861503 2.504129 1.840448 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 C2 1 N1 5 H5 125.35
2 C2 1 N1 6 H6 118.95
5 H5 1 N1 6 H6 115.68
1 N1 2 C2 3 C3 119.30
1 N1 2 C2 7 H7 111.79
3 C3 2 C2 7 H7 125.63
2 C2 3 C3 4 C4 120.89
2 C2 3 C3 8 H8 116.88
4 C4 3 C3 8 H8 121.12
3 C3 4 C4 9 H9 120.62
3 C3 4 C4 10 H10 120.45
9 H9 4 C4 10 H10 118.83
***************************************************************
* Valence Dihedral Angles / Degree *
***************************************************************
Atom centers Phi1 Phi2 Theta
5 H5 1 N1 2 C2 7 H7 125.35 111.79 78.70
6 H6 1 N1 2 C2 7 H7 118.95 111.79 -99.82
3 C3 2 C2 1 N1 5 H5 119.30 125.35 -82.01
3 C3 2 C2 1 N1 6 H6 119.30 118.95 99.47
1 N1 2 C2 3 C3 4 C4 119.30 120.89 -177.06
1 N1 2 C2 3 C3 8 H8 119.30 116.88 14.78
7 H7 2 C2 3 C3 8 H8 125.63 116.88 -143.05
4 C4 3 C3 2 C2 7 H7 120.89 125.63 25.11
2 C2 3 C3 4 C4 9 H9 120.89 120.62 -12.08
2 C2 3 C3 4 C4 10 H10 120.89 120.45 171.60
8 H8 3 C3 4 C4 9 H9 121.12 120.62 155.57
8 H8 3 C3 4 C4 10 H10 121.12 120.45 -20.75
**************************************************
* Radius of hypersphere / au*amu**(1/2)/amu(1/2) *
**************************************************
0.1669
--
[ process 0]: xquit (rc = 65): _INVOKED_OTHER_MODULE_
--- Stop Module: slapaf at Wed Dec 25 22:58:23 2019 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: additional391.geo.molden additional391.slapaf.h5 additional391.structure additional391.Opt.xyz xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
*** symbolic link created: INPORB -> additional391.RasOrb
--- Start Module: last_energy at Wed Dec 25 22:58:23 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&LAST_ENERGY
only a single process is used
available to each process: 96 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Geometry read from RUNFILE
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
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 109.43113766 au
Basis set specifications :
Symmetry species a
Basis functions 48
Input file to MOLDEN was generated!
Header of the ONEINT file:
--------------------------
Integrals generated by seward 4.2.0 , Wed Dec 25 22:58:23 2019
OrdInt status: non-squared
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 N1 -0.15167495 0.01028027 -0.02322945
2 C2 0.08469199 -0.30985004 1.35276876
3 C3 1.13556757 0.33959396 2.04479740
4 C4 1.43154048 0.01229681 3.35565105
5 H5 -0.66453775 0.79018064 -0.34908861
6 H6 0.21389296 -0.61902587 -0.75116010
7 H7 -0.76790281 -0.77154769 1.80534546
8 H8 1.55466547 1.22006652 1.58113490
9 H9 0.76057789 -0.59147471 3.93195138
10 H10 2.30391915 0.40574012 3.82749922
-----------------------------------------------------
Nuclear repulsion energy = 109.43113766
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 26
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 13
Number of active orbitals 4
Number of secondary orbitals 31
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 13
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Secondary orbitals 31
Deleted orbitals 0
Number of basis functions 48
--
++ CI expansion specifications:
----------------------------
Number of CSFs 20
Number of determinants 21
Number of root(s) required 2
Root chosen for geometry opt. 2
CI roots used 1 2
weights 0.500 0.500
highest root included in the CI 2
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
--
Starting CI array(s) will be read from file
File JOBOLD not found -- use JOBIPH.
The MO-coefficients are taken from the file:
JOBIPH
Title:(No title given)
Total molecular charge 1.00
************************************************************************************************************************
* *
* 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 7 0 -170.23861216 0.00E+00 0.93E-02 9 35 1 -0.22E-01* 0.14 0.00 SX NO 0:00:00
2 1 6 0 -170.24125915 -0.26E-02* -0.57E-02 12 17 1 -0.59E-02* 0.14 0.00 SX NO 0:00:00
3 1 6 0 -170.24159027 -0.33E-03* -0.42E-02 12 17 1 -0.32E-02* 0.14 0.00 SX NO 0:00:00
4 1 6 0 -170.24165979 -0.70E-04* -0.29E-02 12 17 1 -0.17E-02* 0.14 0.00 SX NO 0:00:00
5 1 5 0 -170.24167878 -0.19E-04* -0.29E-02 12 17 1 -0.97E-03* 0.14 2.04 LS YES 0:00:00
6 1 5 0 -170.24168651 -0.77E-05* -0.13E-02 5 48 1 0.43E-03* 0.14 1.14 QN YES 0:00:00
7 1 5 0 -170.24168785 -0.13E-05* -0.60E-03 9 44 1 -0.16E-03* 0.14 1.08 QN YES 0:00:00
8 1 4 0 -170.24168818 -0.33E-06* -0.17E-03 12 17 1 0.45E-04 0.14 1.32 QN YES 0:00:00
9 1 4 0 -170.24168823 -0.51E-07* -0.74E-04 13 26 1 -0.14E-04 0.14 1.15 QN YES 0:00:00
10 1 4 0 -170.24168824 -0.67E-08 -0.63E-04 13 26 1 -0.65E-05 0.14 1.38 QN YES 0:00:00
Convergence after 10 iterations
11 1 4 0 -170.24168824 -0.26E-08 -0.63E-04 12 17 1 -0.51E-05 0.14 1.38 QN YES 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= -170.250071
conf/sym 1111 Coeff Weight
1 2200 -0.97401 0.94869
2 2ud0 -0.05389 0.00290
6 2020 0.18362 0.03372
8 2002 0.10746 0.01155
printout of CI-coefficients larger than 0.05 for root 2
energy= -170.233306
conf/sym 1111 Coeff Weight
4 u2d0 0.95397 0.91006
9 ud20 -0.07182 0.00516
10 udud 0.21612 0.04671
15 uudd 0.10539 0.01111
17 u0d2 0.15383 0.02367
Natural orbitals and occupation numbers for root 1
sym 1: 1.999860 1.905047 0.075590 0.019503
Natural orbitals and occupation numbers for root 2
sym 1: 0.953038 1.893540 1.046700 0.106723
************************************************************************************************************************
* *
* Final results *
* *
************************************************************************************************************************
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 26
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 13
Number of active orbitals 4
Number of secondary orbitals 31
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 13
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Secondary orbitals 31
Deleted orbitals 0
Number of basis functions 48
--
++ CI expansion specifications:
----------------------------
Number of CSFs 20
Number of determinants 21
Number of root(s) required 2
CI roots used 1 2
weights 0.500 0.500
highest root included in the CI 2
Root passed to geometry opt. 2
--
++ Final optimization conditions:
------------------------------
Average CI energy -170.24168824
RASSCF energy for state 2 -170.23330580
Super-CI energy -0.00000000
RASSCF energy change -0.00000000
Max change in MO coefficients -0.277E-03
Max non-diagonal density matrix element -0.634E-04
Maximum BLB matrix element -0.506E-05
(orbital pair 12, 17 in symmetry 1)
Norm of electronic gradient 0.284E+00
--
Final state energy(ies):
------------------------
:: RASSCF root number 1 Total energy: -170.25007068
:: RASSCF root number 2 Total energy: -170.23330580
++ 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 -15.7751 -11.4935 -11.4111 -11.4032 -1.4507 -1.2844 -1.1257 -0.9999 -0.9385 -0.9059
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 N1 1s 0.9857 -0.0000 -0.0000 -0.0001 -0.2040 0.0716 -0.0582 0.0098 0.0052 -0.0059
2 N1 2s 0.0998 0.0000 0.0001 -0.0007 0.1902 -0.0654 0.0552 -0.0118 -0.0019 0.0030
3 N1 *s -0.0575 0.0071 0.0003 0.0021 0.6233 -0.2519 0.2200 -0.0355 -0.0298 0.0344
4 N1 2px 0.0001 -0.0000 0.0000 -0.0001 0.0046 0.0211 -0.0347 -0.0079 -0.2239 -0.0017
5 N1 *px -0.0013 0.0012 0.0009 0.0005 0.0100 0.0139 -0.0283 0.0019 -0.2167 -0.0068
6 N1 2py -0.0003 -0.0002 -0.0002 -0.0000 -0.0020 -0.0032 0.0374 -0.0859 0.3259 0.0509
7 N1 *py 0.0019 0.0011 0.0011 0.0001 -0.0134 0.0016 0.0323 -0.0797 0.3207 0.0504
8 N1 2pz 0.0011 -0.0003 0.0002 -0.0002 0.0313 0.0474 -0.1588 0.1217 0.0227 0.2870
9 N1 *pz -0.0072 0.0045 0.0006 0.0015 0.0442 0.0183 -0.1227 0.1132 0.0214 0.2942
10 C2 1s -0.0003 0.9870 -0.0022 0.0015 -0.1056 -0.0818 0.1407 -0.0612 -0.0109 0.0152
11 C2 2s -0.0012 0.0958 0.0030 -0.0008 0.1216 0.0968 -0.1580 0.0652 0.0117 -0.0169
12 C2 *s 0.0153 -0.0663 -0.0256 0.0007 0.1782 0.1682 -0.3958 0.2150 0.0601 -0.0958
13 C2 2px -0.0003 -0.0001 0.0010 -0.0005 -0.0070 0.0650 0.0027 -0.1904 -0.0586 -0.0118
14 C2 *px -0.0013 -0.0062 -0.0102 0.0013 0.0013 0.0036 0.0026 -0.1144 -0.0442 0.0244
15 C2 2py 0.0000 0.0008 0.0007 0.0000 0.0345 0.0386 -0.0221 -0.1083 0.0115 0.0773
16 C2 *py 0.0043 -0.0077 -0.0065 0.0001 0.0072 0.0174 -0.0185 -0.0631 -0.0001 0.0407
17 C2 2pz -0.0005 -0.0003 0.0003 -0.0006 -0.0764 0.0910 -0.0197 -0.0482 0.1010 -0.2592
18 C2 *pz -0.0143 -0.0031 -0.0081 0.0021 0.0257 0.0054 -0.0320 0.0190 0.0475 -0.1108
19 C3 1s 0.0000 -0.0027 -0.9870 0.0175 -0.0407 -0.1656 -0.0040 0.1137 0.0094 0.0065
20 C3 2s -0.0000 -0.0033 -0.0985 -0.0014 0.0466 0.1814 0.0039 -0.1182 -0.0095 -0.0076
21 C3 *s -0.0027 0.0207 0.0806 0.0200 0.0706 0.3813 0.0079 -0.3878 -0.0330 -0.0208
22 C3 2px 0.0003 0.0011 0.0011 -0.0004 -0.0304 -0.0361 0.1080 -0.0073 -0.0318 0.1169
23 C3 *px -0.0008 -0.0121 -0.0089 0.0031 0.0010 -0.0313 0.0199 0.0039 -0.0160 0.0751
24 C3 2py 0.0003 0.0008 0.0007 0.0006 -0.0112 -0.0351 0.0196 -0.0657 -0.0336 0.1393
25 C3 *py -0.0022 -0.0049 -0.0088 -0.0027 0.0080 -0.0201 0.0006 -0.0380 -0.0274 0.1103
26 C3 2pz 0.0004 0.0009 -0.0006 -0.0018 -0.0187 0.0532 0.1525 0.1033 0.0128 -0.0668
27 C3 *pz 0.0020 -0.0107 0.0057 0.0126 0.0007 0.0284 0.0300 0.0402 0.0079 -0.0707
28 C4 1s -0.0001 -0.0016 0.0179 0.9867 -0.0119 -0.1228 -0.1396 -0.0931 0.0022 -0.0258
29 C4 2s -0.0007 -0.0013 0.0051 0.0962 0.0168 0.1406 0.1514 0.0980 -0.0024 0.0244
30 C4 *s 0.0001 0.0039 -0.0262 -0.0671 0.0143 0.2455 0.3914 0.3228 -0.0077 0.1240
31 C4 2px 0.0005 0.0004 -0.0005 -0.0002 -0.0082 -0.0318 0.0130 0.0002 -0.0213 0.1295
32 C4 *px -0.0022 -0.0003 0.0072 0.0019 0.0060 -0.0015 -0.0002 -0.0149 -0.0114 0.0887
33 C4 2py 0.0002 0.0003 0.0002 0.0001 0.0032 0.0217 0.0167 -0.0388 -0.0240 0.0573
34 C4 *py -0.0007 0.0010 -0.0004 -0.0019 0.0043 0.0098 0.0058 -0.0140 -0.0195 0.0394
35 C4 2pz 0.0005 0.0007 -0.0014 -0.0004 -0.0132 -0.0845 -0.0161 0.1081 -0.0005 0.0730
36 C4 *pz -0.0018 -0.0036 0.0125 0.0067 0.0103 -0.0041 -0.0174 0.0382 -0.0034 0.0272
37 H5 1s 0.0007 -0.0011 -0.0001 -0.0002 0.1034 -0.0553 0.0889 -0.0660 0.2223 -0.0257
38 H5 *s 0.0074 0.0018 0.0000 0.0003 0.0054 -0.0139 0.0302 -0.0279 0.1041 -0.0101
39 H6 1s 0.0014 -0.0004 0.0002 -0.0001 0.0919 -0.0482 0.0737 -0.0273 -0.1794 -0.1404
40 H6 *s 0.0067 0.0028 -0.0001 0.0004 0.0051 -0.0134 0.0291 -0.0137 -0.0933 -0.0780
41 H7 1s -0.0008 -0.0019 0.0012 -0.0001 0.0420 0.0422 -0.1019 0.1377 0.0578 -0.0975
42 H7 *s 0.0017 0.0117 -0.0008 -0.0002 -0.0125 0.0022 -0.0143 0.0471 0.0272 -0.0518
43 H8 1s 0.0002 -0.0014 0.0016 -0.0010 0.0165 0.0722 0.0003 -0.1371 -0.0306 0.0989
44 H8 *s 0.0021 0.0008 -0.0096 0.0015 -0.0068 0.0031 0.0038 -0.0544 -0.0104 0.0455
45 H9 1s -0.0005 -0.0002 0.0016 -0.0015 0.0064 0.0592 0.0826 0.1135 0.0136 -0.0209
46 H9 *s 0.0004 0.0009 0.0018 0.0126 -0.0021 0.0006 0.0131 0.0447 0.0090 -0.0121
47 H10 1s 0.0002 -0.0002 0.0005 -0.0016 0.0033 0.0520 0.0974 0.0892 -0.0160 0.1095
48 H10 *s 0.0016 0.0014 -0.0022 0.0126 -0.0087 -0.0089 0.0219 0.0343 -0.0072 0.0529
Orbital 11 12 13 14 15 16 17 18 19 20
Energy -0.8574 -0.7935 -0.7470 0.0000 0.0000 0.0000 0.0000 0.0544 0.1061 0.1184
Occ. No. 2.0000 2.0000 2.0000 1.5000 1.8961 0.5377 0.0662 0.0000 0.0000 0.0000
1 N1 1s -0.0038 0.0225 0.0023 0.0006 0.0048 -0.0071 -0.0027 0.1535 -0.0003 -0.0034
2 N1 2s 0.0038 -0.0183 -0.0032 0.0029 -0.0041 0.0056 -0.0004 -0.0653 0.0045 0.0046
3 N1 *s 0.0149 -0.0985 0.0014 -0.0232 -0.0270 0.0480 0.0302 -1.5410 -0.0150 0.0486
4 N1 2px 0.0774 -0.0060 -0.0391 -0.4135 -0.0302 0.0324 -0.0002 -0.0015 0.0200 -0.0087
5 N1 *px 0.0606 -0.0067 -0.0333 -0.5313 -0.0401 0.0262 0.0069 0.0068 -0.0105 0.0014
6 N1 2py 0.0553 0.0164 -0.0341 -0.2649 0.0171 -0.0471 -0.0268 0.0121 -0.0247 0.0596
7 N1 *py 0.0456 0.0167 -0.0316 -0.3333 0.0269 -0.0310 -0.0230 0.0259 -0.1180 0.2171
8 N1 2pz 0.0390 -0.1809 -0.0044 0.0191 -0.0028 0.0061 0.0007 0.0636 -0.0886 -0.0980
9 N1 *pz 0.0388 -0.1983 0.0026 0.0079 -0.0030 0.0157 0.0133 0.2215 -0.3053 -0.3378
10 C2 1s -0.0048 -0.0324 0.0282 0.0012 -0.0136 0.0246 0.0173 -0.0360 0.0448 -0.0804
11 C2 2s 0.0096 0.0317 -0.0351 0.0050 0.0152 -0.0281 -0.0195 0.0186 -0.0147 0.0557
12 C2 *s 0.0010 0.1752 -0.0735 -0.0498 0.0426 -0.1241 -0.1293 0.2071 -0.6652 1.0201
13 C2 2px 0.2453 0.0118 -0.1337 0.0896 0.1087 -0.2084 -0.1652 -0.0204 0.1014 -0.1391
14 C2 *px 0.2066 -0.0042 -0.1021 0.0192 0.1132 -0.2761 -0.1616 -0.0960 0.3522 -0.6636
15 C2 2py 0.1596 -0.0205 -0.0746 0.0624 -0.1972 0.3281 0.2562 0.0380 0.0653 -0.0637
16 C2 *py 0.1351 -0.0218 -0.0819 0.0357 -0.2017 0.3959 0.2658 0.0387 0.1938 -0.3016
17 C2 2pz -0.0248 0.1714 -0.0412 -0.0021 -0.0506 0.0842 0.0726 -0.1256 -0.1263 0.0350
18 C2 *pz -0.0191 0.1219 0.0057 -0.0666 -0.0595 0.1271 0.0850 -0.3121 -0.5358 -0.0179
19 C3 1s 0.0308 0.0170 -0.0128 -0.0311 -0.0091 -0.0042 -0.0150 0.0046 -0.0746 -0.0212
20 C3 2s -0.0285 -0.0210 0.0078 0.0268 0.0092 0.0064 0.0156 -0.0138 0.0393 -0.0044
21 C3 *s -0.1644 -0.0699 0.0790 0.2175 0.0332 0.0032 0.0790 0.0795 0.9647 0.6795
22 C3 2px -0.1813 -0.0452 0.1210 -0.0859 0.2297 0.0004 0.3357 0.0236 0.0224 0.0504
23 C3 *px -0.0928 -0.0077 0.1342 -0.0912 0.2341 0.0187 0.3531 -0.0413 0.0288 0.1239
24 C3 2py -0.1188 0.0984 0.1986 -0.0326 -0.2017 -0.0198 -0.3295 0.0232 0.1271 0.0545
25 C3 *py -0.0694 0.1000 0.2071 -0.0689 -0.2224 -0.0467 -0.3914 0.0398 0.4984 0.1308
26 C3 2pz -0.1419 -0.2642 -0.0905 -0.0736 -0.1216 -0.0085 -0.1841 0.0083 -0.0868 -0.0248
27 C3 *pz -0.0463 -0.2047 -0.1321 0.0239 -0.1217 -0.0351 -0.1860 -0.0884 -0.2713 -0.1352
28 C4 1s -0.0238 0.0019 0.0080 0.0073 0.0005 -0.0057 0.0038 -0.0310 -0.0249 -0.0897
29 C4 2s 0.0208 -0.0124 -0.0154 -0.0043 -0.0017 0.0055 -0.0044 0.0240 0.0184 0.0497
30 C4 *s 0.1043 0.0792 0.0242 -0.0952 -0.0065 0.0360 -0.0291 0.3540 0.3293 1.1974
31 C4 2px -0.1064 0.1978 -0.2256 0.0121 0.1226 0.1674 -0.1841 -0.0040 0.0895 0.0072
32 C4 *px -0.0900 0.1502 -0.2443 0.0387 0.1247 0.2207 -0.2605 0.0826 0.3674 0.1200
33 C4 2py -0.1428 0.0207 -0.1761 -0.0043 -0.1997 -0.2696 0.2740 0.0042 0.0421 -0.0278
34 C4 *py -0.0983 0.0361 -0.1843 -0.0008 -0.2034 -0.3278 0.3355 0.0352 0.1056 -0.1380
35 C4 2pz 0.1852 0.2816 0.0957 0.0396 -0.0634 -0.1085 0.1099 -0.0200 -0.0029 0.1223
36 C4 *pz 0.1093 0.1509 0.0312 0.0745 -0.0675 -0.1417 0.1513 0.0234 0.0506 0.6476
37 H5 1s -0.0024 0.0312 -0.0057 -0.0002 0.0347 -0.0792 -0.0356 0.0667 0.0202 -0.0023
38 H5 *s -0.0037 0.0210 0.0030 -0.0062 0.0380 -0.0956 -0.0440 0.8638 0.0293 -0.4050
39 H6 1s -0.0180 0.0610 0.0031 0.0020 -0.0328 0.0730 0.0357 0.0812 -0.0383 0.0050
40 H6 *s -0.0124 0.0443 0.0053 -0.0042 -0.0351 0.0915 0.0494 0.9730 -0.4275 -0.1302
41 H7 1s -0.1604 0.0908 0.0601 -0.1050 0.0115 0.0164 0.0410 -0.0129 0.0672 0.0175
42 H7 *s -0.0804 0.0540 0.0483 -0.1075 0.0251 -0.0031 0.0611 -0.0476 1.1205 -1.2372
43 H8 1s -0.0915 0.0954 0.1907 0.0002 0.0140 -0.0037 -0.0306 -0.0385 -0.0731 0.0097
44 H8 *s -0.0504 0.0562 0.1178 -0.0193 0.0419 -0.0003 -0.0160 -0.1519 -1.2758 -0.4398
45 H9 1s 0.1665 0.0094 0.2001 -0.0004 0.0118 -0.0002 0.0124 0.0118 0.0170 0.0022
46 H9 *s 0.0944 0.0238 0.1387 -0.0028 0.0245 0.0065 0.0002 -0.0888 0.2631 -0.9336
47 H10 1s -0.0108 0.1867 -0.1555 0.0170 -0.0105 -0.0056 -0.0046 -0.0263 -0.0328 -0.0573
48 H10 *s 0.0014 0.1234 -0.0776 0.0111 -0.0152 -0.0129 0.0043 -0.2724 -0.6418 -0.9786
Orbital 21 22
Energy 0.1371 0.1482
Occ. No. 0.0000 0.0000
1 N1 1s -0.0060 0.0151
2 N1 2s 0.0010 -0.0050
3 N1 *s 0.1306 -0.1321
4 N1 2px -0.1147 0.1036
5 N1 *px -0.3972 0.3467
6 N1 2py 0.2000 -0.1421
7 N1 *py 0.6195 -0.4995
8 N1 2pz 0.0493 -0.0674
9 N1 *pz 0.1797 -0.1836
10 C2 1s -0.0379 -0.0871
11 C2 2s 0.0119 0.0480
12 C2 *s 0.6308 1.2427
13 C2 2px 0.0059 -0.0743
14 C2 *px 0.1646 -0.2074
15 C2 2py -0.0047 -0.0034
16 C2 *py -0.1105 0.0616
17 C2 2pz 0.0259 0.0398
18 C2 *pz 0.2707 0.4357
19 C3 1s -0.0195 -0.0042
20 C3 2s 0.0148 0.0078
21 C3 *s 0.1736 0.0133
22 C3 2px 0.0628 0.0960
23 C3 *px 0.3531 0.4681
24 C3 2py 0.0973 0.0515
25 C3 *py 0.4580 0.2816
26 C3 2pz 0.0192 0.0369
27 C3 *pz 0.1000 0.2437
28 C4 1s 0.0628 0.0693
29 C4 2s -0.0335 -0.0302
30 C4 *s -0.8078 -0.9651
31 C4 2px 0.0778 0.0780
32 C4 *px 0.2876 0.3335
33 C4 2py 0.0671 0.0591
34 C4 *py 0.1818 0.2204
35 C4 2pz -0.0360 -0.0405
36 C4 *pz -0.2048 -0.1318
37 H5 1s -0.0252 0.0528
38 H5 *s -0.9996 0.8329
39 H6 1s 0.0555 -0.0159
40 H6 *s 0.9159 -0.7020
41 H7 1s -0.0336 -0.0412
42 H7 *s -0.3379 -1.0041
43 H8 1s -0.0231 -0.0256
44 H8 *s -0.6725 -0.4056
45 H9 1s 0.0510 0.0689
46 H9 *s 0.9662 1.0369
47 H10 1s -0.0122 -0.0229
48 H10 *s 0.0340 0.0096
--
Von Neumann Entropy (Root 1) = 0.31069
Mulliken population analysis for root number: 1
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
N1 C2 C3 C4 H5 H6 H7 H8 H9 H10
1s 1.9871 1.9874 1.9880 1.9875 0.4228 0.4016 0.4759 0.4607 0.4706 0.4706
2s 0.3721 0.4122 0.3996 0.4082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2px 0.7746 0.5226 0.5080 0.5218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2pz 0.5797 0.5021 0.5992 0.5820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2py 0.6736 0.3470 0.5008 0.3891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*s 1.3070 0.8738 0.9525 1.0104 0.1269 0.1506 0.1882 0.2128 0.2334 0.2124
*px 0.9942 0.4158 0.3998 0.5459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*pz 0.6643 0.1721 0.3471 0.2963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*py 0.8329 0.3250 0.5618 0.4320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 8.1854 5.5580 6.2567 6.1732 0.5497 0.5523 0.6642 0.6735 0.7040 0.6830
N-E -1.1854 0.4420 -0.2567 -0.1732 0.4503 0.4477 0.3358 0.3265 0.2960 0.3170
Total electronic charge= 30.000000
Total charge= 1.000000
--
Expectation values of various properties for root number: 1
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= 1.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 3.3133E+00 Y= -3.5987E-01 Z= 1.0350E+01 Total= 1.0873E+01
Center of Charge (Ang)
X= 0.68980073 Y= -0.07492251 Z= 2.15482533
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.5910 0.0194 1.6207
XX= -1.9092E+01 XY= 7.0135E-01 XZ= 4.9841E+00 YY= -2.0416E+01
YZ= -2.4100E-01 ZZ= -9.9647E+00
In traceless form (Debye*Ang)
XX= -3.9017E+00 XY= 1.0520E+00 XZ= 7.4762E+00 YY= -5.8879E+00
YZ= -3.6150E-01 ZZ= 9.7896E+00
--
Von Neumann Entropy (Root 2) = 1.29880
Mulliken population analysis for root number: 2
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
N1 C2 C3 C4 H5 H6 H7 H8 H9 H10
1s 1.9871 1.9875 1.9878 1.9875 0.4335 0.4109 0.4561 0.4609 0.4707 0.4701
2s 0.3722 0.4146 0.3972 0.4083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2px 0.5007 0.5952 0.5158 0.5535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2pz 0.5792 0.5148 0.5968 0.5951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2py 0.5586 0.5297 0.5161 0.4718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*s 1.3072 0.8816 0.9466 1.0105 0.1311 0.1534 0.1769 0.2120 0.2334 0.2122
*px 0.6302 0.5057 0.4088 0.5857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*pz 0.6642 0.1887 0.3504 0.3115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
*py 0.6858 0.5338 0.5712 0.5275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 7.2853 6.1516 6.2907 6.4512 0.5646 0.5643 0.6330 0.6729 0.7041 0.6823
N-E -0.2853 -0.1516 -0.2907 -0.4512 0.4354 0.4357 0.3670 0.3271 0.2959 0.3177
Total electronic charge= 30.000000
Total charge= 1.000000
--
Expectation values of various properties for root number: 2
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= 1.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= -5.6633E-02 Y= 6.6705E-01 Z= 1.9677E+00 Total= 2.0784E+00
Center of Charge (Ang)
X= -0.01179077 Y= 0.13887663 Z= 0.40965796
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.5910 0.0194 1.6207
XX= -1.8154E+01 XY= 1.6921E+00 XZ= 7.5718E+00 YY= -2.1931E+01
YZ= -9.9149E-01 ZZ= -3.7347E+00
In traceless form (Debye*Ang)
XX= -5.3206E+00 XY= 2.5381E+00 XZ= 1.1358E+01 YY= -1.0987E+01
YZ= -1.4872E+00 ZZ= 1.6308E+01
--
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
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
Natural orbitals for root 2 are written to the RASORB.2 file
Spin density orbitals for root 1 are written to the SPDORB.1 file
Spin density orbitals for root 2 are written to the SPDORB.2 file
--- Stop Module: last_energy at Wed Dec 25 22:58:37 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: additional391.GssOrb additional391.rasscf.molden additional391.rasscf.molden.1 additional391.rasscf.molden.2 additional391.guessorb.molden additional391.RasOrb
additional391.RasOrb.1 additional391.RasOrb.2 additional391.SpdOrb.1 additional391.SpdOrb.2 xmldump
saved to directory /home/cui03/WORK/shuo/_task_AMTT/1010AMT/additional391
--- Module last_energy spent 14 seconds ---
>>> END DO
Timing: Wall=81.64 User=26.78 System=48.90Offline
#2 2019-12-27 09:40:09
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] Problem in Track Root
The TRACK keyword was broken. It should be fixed now.
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#3 2019-12-27 10:25:58
- shuoshuo
- Member
- From: Beijing Normal University
- Registered: 2017-10-18
- Posts: 35
Re: [SOLVED] Problem in Track Root
Thank you for such a quick fix!
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