[SOLVED] Calculation of the nonadiabatic coupling vector

moabe · 2018-10-05 14:13:13

Hi everybody,

I am trying to compute the nonadiabatic coupling vector using "NAC" keyword in ALASKA module, but it seems the program cannot recognize this keyword (see the following error). Has anyone tried to calculate the nonadiabatic coupling vector? I really appreciate any help.

Thanks

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                 MOLCAS executing module ALASKA with 30000 MB of memory
                                              at 15:03:49 Fri Oct  5 2018
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Error in InputG                                                      ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
 Inputg: Illegal keyword
KWord=NAC                                                                             
--- Stop Module:  alaska at Fri Oct  5 15:03:50 2018 /rc= _INPUT_ERROR_ ---

    User input error

    ...................................................................................................
    ...................................................................................................
    .....Sorry to interrupt the festivities, Dave, but I think we've got a problem.....................
    .....It can only be attributable to human error....................................................
    ...................................................................................................

Non-zero return code - check program input/output
--- Module auto spent 52 seconds 
Non-zero return code - check program input/output
--- Stop Module:  auto at Fri Oct  5 15:03:50 2018 /rc= _INPUT_ERROR_ ---
--- Module auto spent 2 minutes and 41 seconds

Ignacio · 2018-10-05 16:42:19

Is this with Molcas 8.0 or earlier? As far as I remember you need >= 8.2 or OpenMolcas.

moabe · 2018-10-05 18:53:22

Thanks Ignacio. I used Molcas 8. But, now I've tried with OpenMolcas2018 and again it did not work. Is it enough to put "NAC" keyword in ALASKA module for calculating the nonadiabatic coupling vector?

Thanks

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &ALASKA

             launched 8 MPI processes, running in PARALLEL mode (work-sharing enabled)
                       available to each process: 5.0 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 >>>>> Input file for module ALASKA  <<<<<
 ******   Error  *******
NAC                                                                                                                                                                                 

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Error in FindErrorLine                                               ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module: alaska at Fri Oct  5 19:37:56 2018 /rc=_RC_INPUT_ERROR_ ---
*** files: xmldump
    saved to directory /work1/moabe/DHA-VHF/openmolcas/active_space/DHA_gs/test
--- Module alaska spent 14 seconds ---

>>> END DO

    Timing: Wall=2647.22 User=15227.03 System=1993.33

This is the input that I used:

&Gateway
coord=structure.xyz
Basis=cc-pVDZ
Group=C1

&SEWARD
&SCF
&RasScf
Spin=1; Nactel= 10 0 0; Inactive= 42; Ras2= 10
CiRoot
  2 2 1
Rlxroot=1
&Alaska
NAC

Ignacio · 2018-10-06 07:37:43

You need to specify the states between which you want the coupling, NAC=1 2 or whatever.

moabe · 2018-10-06 09:48:47

Hi Ignacio,

Now, it is working. Great smile
Many thanks indeed.

David · 2021-06-01 03:15:33

Dear Ignacio, do you know the units of NAC vectors in OpenMolcas?

Ignacio wrote:

You need to specify the states between which you want the coupling, NAC=1 2 or whatever.

Ignacio · 2021-06-01 10:24:45

It should be in atomic units.

Kalpa · Yesterday 17:14:13

Hi Ignacio,
I applied the above input file to calculate nonadiabatic coupling.

&Gateway
coord=MOLCAS.Opt.xyz
Basis=cc-pVDZ
Group=C1

&SEWARD
&SCF
&RasScf
Spin=1; Nactel= 12 0 0; Inactive= 10; Ras2= 10

CiRoot
3 3 1
Rlxroot=1
&Alaska
NAC= 1 2

the Molcas.log file is attached below:

<string>:392: SyntaxWarning: invalid escape sequence '\.'
<string>:401: SyntaxWarning: invalid escape sequence '\.'
<string>:412: SyntaxWarning: invalid escape sequence '\d'
<string>:707: SyntaxWarning: invalid escape sequence '\s'
This run of MOLCAS is using the pymolcas driver

OPE
OPE NMOL CASOP ENMOLC A SO
OPE NMOLC AS OP EN MO LC AS OP
OPENM OL CA SO PE NM OL CA SOP EN
OP EN MO LC AS OP ENMOL CASO PENMOL
OP EN MO LC AS OP EN MO LC ASO
OP E NMOL C AS OP EN MO LC AS OP
OP E NMO LC AS OPEN MO LCASOP EN M
O PEN MO LCA SO
OPE NMO L CAS OP
OPENMOL CASOP ENMOL CASOPE
OPENMOLCA SOPENMOLCASOPEN MOLCASOPE
OPENMOLCAS OP EN MOL CAS
OPENMOLCAS OP ENM O LCA
OPENMOLCAS OPEN MOLCASO P E NMO
OPENMOLCAS OP E N MOL
OPENMOLCA SO PENM O L CAS OPEN MO LCAS
OPENMOLCA SOP ENM O L CAS OP EN MOLC AS O
OPENMOLCA SOPE NM O LCA S OP EN MO
OPENMOLC AS O PEN M OL CA SOPE
OPENMO LCASOPE NMOL C ASO P ENMOLC AS
OPE NMO LCA SO P E NM OL CA SO PE N MO
OPENMOLCA SOPE NMO LCAS O P ENMO
OPENMOLCASOPENMOLCASOPENMOLCASOPENMOLCA
OPENMOLCASOPENMOLCASOPENMOLCASOPE
OPENMOLCASOPENMOLCASOPENM
OPENMOLCASOPENMOLCA version: 23.10
OPENMOLCASO
OPE tag: 725-ga4abf5d

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 py2.28 *
* build c4a6d18ded8cb6cad61d2372a9abd97c *
* (after the EMIL interpreter by V. Veryazov) *
*************************************************

configuration info
------------------
Host name: compute.server (Linux)
C Compiler ID: GNU
C flags: -std=gnu99
Fortran Compiler ID: Intel
Fortran flags: -fpp -i8 -heap-arrays
Definitions: _MOLCAS_;_I8_;_LINUX_
Parallel: OFF (GA=OFF)

--------------------------------------------------------------------------------------------
|
| Project: MOLCAS
| Submitted from: /home/kalpa/CALC/molecules/Nitromethane/4-0-3/augDZ/12-10/sp2/nac_molcas
| Scratch area: /home/scratch/SHARC/kalpa/VCN/nitromethane/nac2/WORK/MOLCAS
| Save outputs to: /home/kalpa/CALC/molecules/Nitromethane/4-0-3/augDZ/12-10/sp2/nac_molcas
| Molcas: /opt/SOFTWARES/openmolcas/OpenMolcas-2024/OM
|
| Scratch area is empty
|
| MOLCASDISK = 0
| MOLCASMEM = 8000
| MOLCASRAMD = 0
| MOLCAS_DRIVER = /opt/SOFTWARES/openmolcas/OpenMolcas-2024/OM/bin/pymolcas
| MOLCAS_MOLDEN = ON
| MOLCAS_NPROCS = 1
| MOLCAS_SOURCE = /opt/SOFTWARES/openmolcas/OpenMolcas-2024/OM
| MOLCAS_STRUCTURE = 0
|
--------------------------------------------------------------------------------------------

++ --------- Input file ---------

&GATEWAY
coord=MOLCAS.Opt.xyz
Basis=cc-pVDZ
Group=C1

&SEWARD

&SCF

&RASSCF
Spin=1
Nactel= 12 0 0
Inactive= 10
Ras2= 10

CiRoot
3 3 1
Rlxroot=1

&ALASKA
NAC= 1 2

-- ----------------------------------

--- Start Module: gateway at Wed Aug 12 21:30:44 2026 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

&GATEWAY

only a single process is used
available to each process: 16 GB of memory, 1 thread?
pid: 63924
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

++ Symmetry information:
---------------------

Character Table for C1

E
a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I
--

++ Basis set information:
----------------------

Basis set label: C.CC-PVDZ.........

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 9 3 X
p 4 2 X
d 1 1 X

Basis set label: H.CC-PVDZ.........

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 4 2 X
p 1 1 X

Basis set label: N.CC-PVDZ.........

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 9 3 X
p 4 2 X
d 1 1 X

Basis set label: O.CC-PVDZ.........

Electronic valence basis set:
------------------
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge

Shell nPrim nBasis Cartesian Spherical Contaminant
s 9 3 X
p 4 2 X
d 1 1 X
--

++ Molecular structure info:
-------------------------

************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************

Center Label x y z x y z
1 C1 -2.833307 0.377627 2.218071 -1.499321 0.199832 1.173753
2 H2 -2.067401 -1.526444 1.965098 -1.094022 -0.807759 1.039885
3 H3 -2.288757 1.147709 4.065129 -1.211158 0.607341 2.151174
4 H4 -4.883782 0.465093 1.965104 -2.584386 0.246117 1.039888
5 N5 -1.653236 2.046457 0.266616 -0.874855 1.082939 0.141087
6 O6 -2.894723 3.890995 -0.446176 -1.531821 2.059026 -0.236106
7 O7 0.499633 1.490774 -0.446163 0.264395 0.788883 -0.236099

***************************************
* InterNuclear Distances / Bohr *
***************************************

1 C1 2 H2 3 H3 4 H4 5 N5 6 O6
1 C1 0.000000
2 H2 2.067871 0.000000
3 H3 2.073929 3.407378 0.000000
4 H4 2.067872 3.449380 3.407378 0.000000
5 N5 2.825905 3.977687 3.954787 3.977688 0.000000
6 O6 4.409732 5.987265 5.314573 4.637610 2.334883 0.000000
7 O7 4.409731 4.637612 5.314562 5.987269 2.334884 4.157248

7 O7
7 O7 0.000000

*******************************************
* InterNuclear Distances / Angstrom *
*******************************************

1 C1 2 H2 3 H3 4 H4 5 N5 6 O6
1 C1 0.000000
2 H2 1.094270 0.000000
3 H3 1.097476 1.803107 0.000000
4 H4 1.094271 1.825333 1.803107 0.000000
5 N5 1.495405 2.104902 2.092783 2.104902 0.000000
6 O6 2.333530 3.168324 2.812351 2.454118 1.235567 0.000000
7 O7 2.333529 2.454119 2.812345 3.168326 1.235567 2.199921

7 O7
7 O7 0.000000

**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 H2 1 C1 3 H3 110.71
2 H2 1 C1 4 H4 113.03
2 H2 1 C1 5 N5 107.74
3 H3 1 C1 4 H4 110.71
3 H3 1 C1 5 N5 106.62
4 H4 1 C1 5 N5 107.74
1 C1 5 N5 6 O6 117.08
1 C1 5 N5 7 O7 117.08
6 O6 5 N5 7 O7 125.81

***************************************************************
* Valence Dihedral Angles / Degree *
***************************************************************
Atom centers Phi1 Phi2 Theta
2 H2 1 C1 5 N5 6 O6 107.74 117.08 151.94
2 H2 1 C1 5 N5 7 O7 107.74 117.08 -29.69
3 H3 1 C1 5 N5 6 O6 106.62 117.08 -89.19
3 H3 1 C1 5 N5 7 O7 106.62 117.08 89.19
4 H4 1 C1 5 N5 6 O6 107.74 117.08 29.69
4 H4 1 C1 5 N5 7 O7 107.74 117.08 -151.94
--

Nuclear Potential Energy 123.99107603 au

--- Stop Module: gateway at Wed Aug 12 21:30:44 2026 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/kalpa/CALC/molecules/Nitromethane/4-0-3/augDZ/12-10/sp2/nac_molcas

--- Start Module: seward at Wed Aug 12 21:30:44 2026 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

&SEWARD

only a single process is used
available to each process: 16 GB of memory, 1 thread?
pid: 63934
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Orbital angular momentum around (-1.7171 1.9561 0.3956 )
Velocity quadrupole around (-1.7171 1.9561 0.3956 )
Two-Electron Repulsion integrals

Integrals are discarded if absolute value <: 1.00E-14
Integral cutoff threshold is set to <: 1.00E-16

Nuclear Potential Energy 123.99107603 au

Basis set specifications :
Symmetry species a
Basis functions 71

Input file to MOLDEN was generated!

--- Stop Module: seward at Wed Aug 12 21:30:46 2026 /rc=_RC_ALL_IS_WELL_ ---
*** files: MOLCAS.GssOrb MOLCAS.guessorb.h5 MOLCAS.guessorb.molden xmldump
saved to directory /home/kalpa/CALC/molecules/Nitromethane/4-0-3/augDZ/12-10/sp2/nac_molcas
--- Module seward spent 2 seconds ---

*** symbolic link created: INPORB -> MOLCAS.GssOrb
--- Start Module: scf at Wed Aug 12 21:30:47 2026 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

&SCF

only a single process is used
available to each process: 16 GB of memory, 1 thread?
pid: 63938
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

++ Input section:
--------------

Header of the integral files:

Integrals generated by Gateway/Seward, Wed Aug 12 21:30:44 2026

Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 C1 -1.49932135 0.19983162 1.17375276
2 H2 -1.09402171 -0.80775930 1.03988490
3 H3 -1.21115820 0.60734140 2.15117373
4 H4 -2.58438629 0.24611655 1.03988799
5 N5 -0.87485477 1.08293856 0.14108687
6 O6 -1.53182119 2.05902576 -0.23610600
7 O7 0.26439451 0.78888341 -0.23609925
-----------------------------------------------------
Nuclear repulsion energy = 123.99107603
--

++ Orbital specifications:
-----------------------

Symmetry species 1
a
Frozen orbitals 0
Occupied orbitals 16
Secondary orbitals 55
Deleted orbitals 0
Total number of orbitals 71
Number of basis functions 71
--

Molecular charge 0.000

++ Optimization specifications:
----------------------------

SCF Algorithm: Conventional
Minimized density differences are used
Number of density matrices in core 5
Maximum number of NDDO SCF iterations 400
Maximum number of HF SCF iterations 400
Threshold for SCF energy change 1.00E-09
Threshold for density matrix 1.00E-04
Threshold for Fock matrix 1.50E-04
Threshold for linear dependence 1.00E-09
Threshold at which DIIS is turned on 1.50E-01
Maximum depth in the DIIS procedure 5
Maximum depth in the BFGS Hessian update 30
Threshold at which QNR/C2DIIS is turned on 7.50E-02
Threshold for Norm(delta) (QNR/C2DIIS) 1.00E-03
All orbitals punched on: SCFORB
--

Input vectors read from INPORB
Orbital file label: *Guess orbitals

++ Convergence information
SCF iterations: Energy and convergence statistics

Iter Tot. SCF One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time
Energy Energy Energy Change Delta Norm in Sec.
1 -242.927236430 -574.166226806 207.247914349 0.00E+00 4.47E-01* 2.03E-01* 8.04E+00 1.21E+02 None 0.
2 -243.321570671 -581.319393252 214.006746554 -3.94E-01* 3.21E-01* 1.85E-01* 4.71E+00 1.23E+02 EDIIS 0.
3 -243.603115275 -578.361881656 210.767690354 -2.82E-01* 1.62E-01* 7.89E-02* 1.57E+00 1.22E+02 EDIIS 0.
4 -243.645930170 -579.295642217 211.658636020 -4.28E-02* 6.63E-02* 4.73E-02* 3.74E-01 1.22E+02 EDIIS 0.
5 -243.673236852 -578.892559097 211.228246218 -2.73E-02* 5.93E-03* 8.77E-03* 8.68E-02 1.22E+02 c2DIIS 0.
6 -243.676000090 -578.981354570 211.314278453 -2.76E-03* 2.46E-03* 1.01E-03* 1.18E-02 1.22E+02 QNRc2DIIS 0.
7 -243.676018054 -578.988468217 211.321374136 -1.80E-05* 2.00E-03* 5.97E-04* 2.40E-03 1.22E+02 QNRc2DIIS 0.
8 -243.676022173 -578.987278732 211.320180532 -4.12E-06* 2.05E-04 1.32E-04 1.40E-03 1.22E+02 QNRc2DIIS 0.
9 -243.676022364 -578.988798933 211.321700542 -1.91E-07* 2.37E-04 5.27E-05 3.72E-04 1.22E+02 QNRc2DIIS 0.
10 -243.676022424 -578.989559244 211.322460793 -6.01E-08* 5.90E-05 1.74E-05 2.47E-04 1.22E+02 QNRc2DIIS 0.
11 -243.676022430 -578.989017961 211.321919504 -5.86E-09* 3.54E-05 1.00E-05 6.73E-05 1.22E+02 QNRc2DIIS 0.
12 -243.676022431 -578.988969467 211.321871009 -1.55E-09* 2.41E-05 4.61E-06 2.98E-04 1.22E+02 QNRc2DIIS 0.
13 -243.676022432 -578.989025338 211.321926879 -4.24E-10 2.49E-06 1.14E-06 4.13E-04 1.22E+02 QNRc2DIIS 0.

Convergence after 13 Macro Iterations
--

*****************************************************************************************************************************
* *
* SCF/KS-DFT Program, Final results *
* *
* *
* *
* Final Results *
* *
*****************************************************************************************************************************

:: Total SCF energy -243.6760224319
One-electron energy -578.9890253379
Two-electron energy 211.3219268791
Nuclear repulsion energy 123.9910760269
Kinetic energy (interpolated) 243.2897469859
Virial theorem 1.0015877177
Total spin, S(S+1) 0.0000000000
Total spin, S 0.0000000000
Max non-diagonal density matrix element 0.0000032532
Max non-diagonal Fock matrix element 0.0000004388

All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed

++ Molecular orbitals:
-------------------

Title: SCF orbitals

Molecular orbitals for symmetry species 1: a

Orbital 1 2 3 4 5 6 7 8 9 10
Energy -20.6035 -20.6034 -15.8472 -11.3215 -1.5950 -1.3937 -1.0997 -0.8667 -0.7460 -0.7270
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000

1 C1 1s 0.0000 -0.0002 -0.0001 1.0016 -0.0010 -0.0000 0.0150 -0.0132 0.0025 -0.0002
2 C1 2s 0.0000 -0.0007 -0.0003 0.0089 0.1040 0.0000 -0.6396 0.3637 -0.2016 -0.0218
3 C1 *s -0.0000 0.0018 0.0028 -0.0093 -0.0859 -0.0000 0.2292 -0.0213 0.0143 0.0026
4 C1 2px -0.0001 -0.0001 0.0002 0.0005 0.0250 0.0195 -0.0548 -0.0970 0.1277 0.1409
5 C1 *px -0.0002 0.0004 0.0005 -0.0003 -0.0179 -0.0127 0.0306 0.0428 -0.0155 -0.0311
6 C1 2py 0.0001 -0.0001 0.0002 0.0007 0.0353 -0.0138 -0.0776 -0.1372 0.1806 0.1993
7 C1 *py 0.0002 0.0006 0.0007 -0.0004 -0.0253 0.0090 0.0433 0.0605 -0.0219 -0.0440
8 C1 2pz -0.0000 0.0000 -0.0003 -0.0006 -0.0402 -0.0000 0.0866 0.1639 -0.2575 0.2118
9 C1 *pz 0.0000 -0.0004 -0.0009 0.0001 0.0293 0.0000 -0.0456 -0.0618 0.0515 -0.0497
10 C1 *d2- -0.0001 -0.0001 0.0000 -0.0001 0.0058 0.0013 -0.0091 -0.0089 0.0131 0.0131
11 C1 *d1- -0.0001 -0.0001 0.0000 0.0001 -0.0070 0.0024 0.0134 0.0129 -0.0249 0.0030
12 C1 *d0 0.0000 -0.0001 0.0000 -0.0000 0.0033 -0.0000 -0.0051 -0.0048 0.0070 -0.0038
13 C1 *d1+ 0.0001 -0.0001 0.0000 0.0001 -0.0049 -0.0034 0.0095 0.0091 -0.0176 0.0021
14 C1 *d2+ -0.0003 0.0000 -0.0000 0.0000 -0.0021 0.0037 0.0032 0.0031 -0.0046 -0.0046
15 H2 1s -0.0003 -0.0003 -0.0004 0.0001 0.0255 0.0117 -0.2161 0.2283 -0.1750 -0.1478
16 H2 *s 0.0003 0.0002 0.0002 0.0011 -0.0117 -0.0029 0.1023 -0.0813 0.0806 0.0518
17 H2 *px 0.0000 -0.0001 -0.0000 0.0001 -0.0001 -0.0003 0.0070 -0.0083 0.0055 0.0070
18 H2 *py -0.0001 -0.0000 -0.0000 -0.0003 0.0034 0.0004 -0.0183 0.0142 -0.0076 -0.0045
19 H2 *pz 0.0000 -0.0000 0.0000 -0.0000 -0.0003 0.0011 -0.0019 0.0048 -0.0049 0.0031
20 H3 1s 0.0000 -0.0001 -0.0005 0.0001 0.0233 0.0000 -0.2224 0.2240 -0.2180 0.2499
21 H3 *s 0.0000 -0.0002 0.0004 0.0014 -0.0106 -0.0000 0.1020 -0.0911 0.0783 -0.0845
22 H3 *px -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0009 0.0044 -0.0067 0.0043 -0.0022
23 H3 *py 0.0000 -0.0001 -0.0000 0.0001 -0.0000 -0.0006 0.0062 -0.0095 0.0061 -0.0031
24 H3 *pz -0.0000 0.0000 0.0000 0.0003 -0.0026 -0.0000 0.0181 -0.0122 0.0090 -0.0092
25 H4 1s 0.0003 -0.0003 -0.0004 0.0001 0.0255 -0.0117 -0.2161 0.2283 -0.1750 -0.1478
26 H4 *s -0.0003 0.0002 0.0002 0.0011 -0.0117 0.0029 0.1023 -0.0813 0.0806 0.0518
27 H4 *px 0.0001 -0.0000 -0.0000 -0.0003 0.0032 -0.0005 -0.0196 0.0161 -0.0090 -0.0065
28 H4 *py -0.0000 -0.0001 -0.0000 -0.0000 0.0010 0.0002 0.0005 -0.0031 0.0027 0.0051
29 H4 *pz -0.0000 -0.0000 0.0000 -0.0000 -0.0003 -0.0011 -0.0019 0.0048 -0.0049 0.0031
30 N5 1s -0.0000 0.0002 1.0007 0.0000 0.0008 -0.0000 -0.0001 -0.0196 -0.0088 -0.0011
31 N5 2s -0.0000 0.0001 0.0034 0.0006 0.6974 0.0000 -0.2911 -0.5770 -0.0775 -0.0101
32 N5 *s -0.0000 0.0026 -0.0047 -0.0003 -0.1867 -0.0000 -0.0253 0.0564 0.0432 0.0073
33 N5 2px -0.0001 -0.0000 0.0002 -0.0002 0.0536 0.3584 0.1663 0.0064 -0.2500 0.2080
34 N5 *px 0.0030 0.0009 0.0005 0.0004 -0.0325 -0.1144 -0.0183 0.0157 0.0411 -0.0054
35 N5 2py 0.0001 -0.0001 0.0003 -0.0002 0.0758 -0.2534 0.2352 0.0090 -0.3535 0.2941
36 N5 *py -0.0021 0.0013 0.0007 0.0006 -0.0459 0.0809 -0.0258 0.0222 0.0582 -0.0077
37 N5 2pz -0.0000 0.0001 -0.0003 0.0003 -0.0826 0.0000 -0.2705 -0.0065 0.3529 0.4458
38 N5 *pz 0.0000 -0.0015 -0.0009 -0.0007 0.0515 -0.0000 0.0278 -0.0277 -0.0671 -0.0207
39 N5 *d2- -0.0001 0.0003 -0.0004 -0.0001 -0.0198 0.0083 -0.0119 0.0016 -0.0079 0.0049
40 N5 *d1- -0.0002 0.0001 -0.0001 0.0003 -0.0081 0.0129 0.0103 0.0013 0.0077 0.0019
41 N5 *d0 -0.0000 0.0002 -0.0003 -0.0000 -0.0130 -0.0000 -0.0070 0.0009 -0.0035 -0.0085
42 N5 *d1+ 0.0002 0.0001 -0.0001 0.0002 -0.0057 -0.0183 0.0073 0.0009 0.0054 0.0014
43 N5 *d2+ -0.0003 -0.0001 0.0001 0.0000 0.0070 0.0236 0.0042 -0.0006 0.0028 -0.0017
44 O6 1s -0.7099 0.7052 -0.0001 -0.0001 -0.0044 0.0048 -0.0004 -0.0023 -0.0038 0.0001
45 O6 2s -0.0023 0.0018 0.0002 -0.0003 0.4510 -0.5985 0.2713 0.3707 0.1725 0.0138
46 O6 *s 0.0045 -0.0032 -0.0000 0.0003 -0.0571 0.0393 0.0109 0.0816 0.0773 0.0024
47 O6 2px -0.0011 0.0009 0.0000 0.0000 0.0888 -0.0496 0.0470 -0.1430 -0.3704 0.1178
48 O6 *px 0.0013 -0.0015 -0.0002 -0.0002 -0.0201 0.0102 -0.0159 0.0142 0.0303 -0.0075
49 O6 2py 0.0016 -0.0015 -0.0001 0.0001 -0.1235 0.1102 0.0386 0.2129 0.1009 0.2043
50 O6 *py -0.0024 0.0019 0.0001 -0.0002 0.0295 -0.0206 -0.0106 -0.0255 -0.0114 -0.0122
51 O6 2pz -0.0006 0.0006 0.0000 -0.0001 0.0451 -0.0555 -0.0555 -0.0808 0.0944 0.2665
52 O6 *pz 0.0011 -0.0006 -0.0000 0.0003 -0.0114 0.0097 0.0172 0.0119 -0.0050 -0.0175
53 O6 *d2- 0.0000 0.0001 0.0002 0.0000 -0.0123 0.0063 -0.0022 0.0105 0.0158 0.0001
54 O6 *d1- -0.0000 -0.0001 0.0001 -0.0001 -0.0052 0.0069 0.0036 0.0053 -0.0027 -0.0091
55 O6 *d0 0.0000 0.0000 0.0001 0.0000 -0.0062 0.0028 -0.0017 0.0050 0.0086 0.0099
56 O6 *d1+ 0.0001 -0.0001 -0.0000 -0.0000 0.0046 -0.0032 -0.0009 -0.0051 -0.0035 0.0109
57 O6 *d2+ -0.0001 -0.0000 0.0001 -0.0000 -0.0036 0.0056 0.0039 0.0049 -0.0056 0.0138
58 O7 1s 0.7053 0.7098 -0.0001 -0.0001 -0.0044 -0.0048 -0.0004 -0.0023 -0.0038 0.0001
59 O7 2s 0.0023 0.0018 0.0002 -0.0003 0.4510 0.5985 0.2713 0.3707 0.1725 0.0138
60 O7 *s -0.0044 -0.0032 -0.0000 0.0003 -0.0571 -0.0393 0.0109 0.0816 0.0773 0.0024
61 O7 2px -0.0018 -0.0017 -0.0001 0.0001 -0.1460 -0.1204 0.0207 0.2484 0.2186 0.1534
62 O7 *px 0.0027 0.0023 0.0002 -0.0002 0.0345 0.0229 -0.0047 -0.0288 -0.0208 -0.0090
63 O7 2py 0.0005 0.0004 0.0000 0.0001 0.0426 0.0100 0.0572 -0.0638 -0.3156 0.1792
64 O7 *py -0.0004 -0.0008 -0.0001 -0.0003 -0.0091 -0.0028 -0.0185 0.0049 0.0248 -0.0111
65 O7 2pz 0.0006 0.0006 0.0000 -0.0001 0.0451 0.0555 -0.0555 -0.0808 0.0944 0.2665
66 O7 *pz -0.0011 -0.0006 -0.0000 0.0003 -0.0114 -0.0097 0.0172 0.0119 -0.0050 -0.0175
67 O7 *d2- -0.0001 0.0001 0.0001 0.0000 -0.0073 -0.0014 -0.0042 0.0051 0.0158 -0.0086
68 O7 *d1- -0.0001 -0.0001 0.0000 -0.0000 0.0026 0.0007 0.0004 -0.0030 -0.0042 0.0072
69 O7 *d0 -0.0000 0.0000 0.0001 0.0000 -0.0062 -0.0028 -0.0017 0.0050 0.0086 0.0099
70 O7 *d1+ 0.0001 -0.0001 0.0001 -0.0000 -0.0065 -0.0076 0.0037 0.0067 -0.0014 -0.0122
71 O7 *d2+ -0.0001 -0.0000 -0.0002 0.0000 0.0105 0.0083 -0.0016 -0.0104 -0.0056 -0.0108

Orbital 11 12 13 14 15 16 17 18 19 20
Energy -0.7265 -0.6229 -0.5970 -0.4887 -0.4880 -0.4457 0.0904 0.1691 0.2262 0.2378
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000

1 C1 1s 0.0000 0.0000 -0.0003 0.0000 0.0038 -0.0000 -0.0018 0.0767 0.0000 0.0127
2 C1 2s -0.0000 0.0000 0.0077 0.0000 0.1163 0.0000 -0.0200 -0.1923 -0.0000 -0.0116
3 C1 *s -0.0000 0.0000 0.0056 0.0000 0.0297 0.0000 -0.0034 -2.0500 -0.0000 -0.3113
4 C1 2px 0.1876 -0.4983 -0.2383 -0.1431 0.1412 0.0114 -0.0243 0.0523 0.3788 0.2118
5 C1 *px -0.0496 0.0855 0.0303 0.0351 -0.0305 0.0404 -0.0800 0.0622 0.9910 0.4498
6 C1 2py -0.1326 0.3523 -0.3370 0.1012 0.1996 -0.0081 -0.0344 0.0739 -0.2679 0.2995
7 C1 *py 0.0351 -0.0605 0.0429 -0.0248 -0.0431 -0.0286 -0.1132 0.0879 -0.7008 0.6361
8 C1 2pz 0.0000 -0.0000 -0.4117 -0.0000 -0.2637 -0.0000 -0.0185 -0.1596 0.0000 0.3137
9 C1 *pz -0.0000 0.0000 0.0554 0.0000 0.0284 -0.0000 -0.1509 -0.3252 0.0000 0.8427
10 C1 *d2- 0.0004 0.0080 -0.0103 0.0017 0.0131 0.0012 -0.0151 0.0060 -0.0000 0.0018
11 C1 *d1- 0.0056 -0.0029 -0.0082 -0.0022 -0.0160 -0.0011 0.0018 -0.0062 0.0061 0.0061
12 C1 *d0 -0.0000 -0.0000 -0.0190 0.0000 0.0077 -0.0000 0.0393 -0.0001 0.0000 0.0187
13 C1 *d1+ -0.0079 0.0041 -0.0058 0.0031 -0.0113 0.0016 0.0012 -0.0044 -0.0086 0.0043
14 C1 *d2+ 0.0010 0.0227 0.0036 0.0047 -0.0046 0.0033 0.0053 -0.0021 -0.0000 -0.0006
15 H2 1s 0.1661 -0.4983 0.2814 -0.1599 -0.0783 -0.0006 -0.1019 0.0326 -0.1112 0.0225
16 H2 *s -0.0672 0.1528 -0.0932 0.0588 -0.0123 -0.0429 -0.1595 0.9068 -1.7635 1.1425
17 H2 *px -0.0010 0.0011 -0.0107 0.0034 0.0016 -0.0015 0.0020 -0.0047 0.0059 -0.0011
18 H2 *py 0.0061 -0.0199 0.0081 -0.0042 -0.0009 -0.0018 -0.0007 0.0104 -0.0156 0.0118
19 H2 *pz 0.0027 -0.0032 -0.0056 -0.0046 -0.0032 0.0020 0.0010 0.0017 -0.0003 0.0009
20 H3 1s 0.0000 -0.0000 -0.5638 -0.0000 -0.0852 -0.0000 0.1889 0.0458 -0.0000 -0.0425
21 H3 *s -0.0000 0.0000 0.1810 0.0000 0.0141 0.0000 0.3685 1.2346 -0.0000 -1.8951
22 H3 *px 0.0048 -0.0100 0.0037 -0.0039 0.0040 -0.0006 -0.0041 -0.0020 0.0006 0.0030
23 H3 *py -0.0034 0.0071 0.0052 0.0028 0.0056 0.0004 -0.0058 -0.0029 -0.0004 0.0043
24 H3 *pz -0.0000 0.0000 0.0204 0.0000 -0.0000 -0.0000 -0.0004 -0.0161 0.0000 0.0193
25 H4 1s -0.1661 0.4983 0.2814 0.1598 -0.0783 0.0006 -0.1019 0.0326 0.1112 0.0225
26 H4 *s 0.0672 -0.1528 -0.0932 -0.0588 -0.0123 0.0429 -0.1595 0.9068 1.7635 1.1425
27 H4 *px -0.0061 0.0191 0.0112 0.0051 -0.0014 0.0012 -0.0014 0.0114 0.0166 0.0115
28 H4 *py -0.0011 0.0056 -0.0073 -0.0018 0.0013 0.0020 0.0017 -0.0009 -0.0004 0.0029
29 H4 *pz -0.0027 0.0032 -0.0056 0.0046 -0.0032 -0.0020 0.0010 0.0017 0.0003 0.0009
30 N5 1s 0.0000 0.0000 0.0012 -0.0000 -0.0070 0.0000 -0.0005 -0.0146 0.0000 -0.0006
31 N5 2s 0.0000 0.0000 0.0045 0.0000 0.0084 0.0000 0.0052 -0.0171 0.0000 0.0178
32 N5 *s 0.0000 -0.0000 -0.0146 0.0000 0.1123 -0.0000 0.0103 0.2120 0.0000 0.0627
33 N5 2px 0.4449 0.1958 0.1132 -0.0795 -0.1336 -0.0001 -0.2853 -0.0028 0.0348 -0.0944
34 N5 *px -0.1015 -0.0807 0.0013 0.0687 0.0352 -0.0202 -0.0697 0.0123 -0.1170 -0.0947
35 N5 2py -0.3146 -0.1385 0.1601 0.0562 -0.1890 0.0000 -0.4034 -0.0039 -0.0246 -0.1335
36 N5 *py 0.0718 0.0570 0.0019 -0.0485 0.0497 0.0143 -0.0986 0.0173 0.0828 -0.1339
37 N5 2pz 0.0000 0.0000 0.1931 0.0000 0.2102 0.0000 -0.5307 0.0534 0.0000 -0.1448
38 N5 *pz -0.0000 -0.0000 0.0080 -0.0000 -0.0509 0.0000 -0.1394 0.0197 -0.0000 -0.1193
39 N5 *d2- 0.0003 0.0079 0.0115 -0.0102 0.0485 0.0146 0.0116 0.0038 -0.0062 -0.0033
40 N5 *d1- 0.0006 0.0110 0.0010 -0.0168 -0.0233 -0.0286 0.0036 0.0063 -0.0110 -0.0068
41 N5 *d0 -0.0000 -0.0000 -0.0237 0.0000 0.0267 0.0000 -0.0198 0.0027 0.0000 0.0035
42 N5 *d1+ -0.0009 -0.0155 0.0007 0.0237 -0.0165 0.0404 0.0025 0.0045 0.0156 -0.0048
43 N5 *d2+ 0.0010 0.0222 -0.0040 -0.0287 -0.0172 0.0414 -0.0041 -0.0013 -0.0174 0.0012
44 O6 1s -0.0030 -0.0001 -0.0008 -0.0000 0.0006 0.0009 -0.0002 0.0013 0.0041 0.0006
45 O6 2s 0.2942 0.0588 -0.0085 -0.0036 0.0149 0.0030 0.0002 -0.0549 0.0279 -0.0168
46 O6 *s 0.1144 0.0119 0.0049 0.0093 -0.0077 -0.0152 0.0015 -0.0865 -0.0645 -0.0211
47 O6 2px -0.1092 -0.1754 0.1064 0.5754 0.3085 -0.2548 0.1769 0.0137 0.0451 0.0848
48 O6 *px 0.0086 0.0009 0.0006 0.0308 0.0232 -0.0289 0.0626 -0.0092 -0.0078 0.0411
49 O6 2py 0.3840 0.1539 0.1347 0.0667 0.3312 -0.3559 0.2633 0.0316 -0.0342 0.0808
50 O6 *py -0.0256 -0.0012 -0.0021 -0.0035 0.0237 -0.0328 0.0934 0.0430 0.0141 0.0534
51 O6 2pz -0.2255 -0.0287 0.1987 -0.3578 -0.4051 -0.4747 0.3529 -0.0600 0.0645 0.0782
52 O6 *pz 0.0149 -0.0013 0.0031 -0.0152 -0.0310 -0.0525 0.1276 -0.0364 0.0069 0.0335
53 O6 *d2- 0.0114 0.0073 -0.0005 -0.0110 0.0013 0.0013 0.0005 0.0033 0.0015 0.0004
54 O6 *d1- 0.0133 0.0033 -0.0060 0.0074 0.0078 0.0083 0.0036 0.0026 0.0022 0.0013
55 O6 *d0 0.0050 0.0032 0.0051 -0.0068 -0.0003 -0.0092 -0.0035 0.0014 -0.0016 -0.0011
56 O6 *d1+ -0.0063 -0.0037 0.0069 0.0013 -0.0030 -0.0099 -0.0038 -0.0005 0.0005 -0.0039
57 O6 *d2+ 0.0111 0.0031 0.0086 0.0074 0.0076 -0.0126 -0.0058 0.0023 0.0029 -0.0005
58 O7 1s 0.0030 0.0001 -0.0008 0.0000 0.0006 -0.0009 -0.0002 0.0013 -0.0041 0.0006
59 O7 2s -0.2942 -0.0588 -0.0085 0.0036 0.0149 -0.0030 0.0002 -0.0549 -0.0279 -0.0168
60 O7 *s -0.1144 -0.0119 0.0049 -0.0093 -0.0077 0.0152 0.0015 -0.0865 0.0645 -0.0211
61 O7 2px -0.3984 -0.2036 0.0915 0.1289 0.2094 0.2506 0.1893 0.0253 0.0473 0.0480
62 O7 *px 0.0270 0.0014 -0.0022 0.0136 0.0146 0.0213 0.0672 0.0436 -0.0159 0.0367
63 O7 2py -0.0250 0.1141 0.1452 -0.5646 0.4014 0.3589 0.2545 0.0234 -0.0311 0.1069
64 O7 *py 0.0004 -0.0005 -0.0001 -0.0279 0.0297 0.0382 0.0902 0.0057 0.0027 0.0565
65 O7 2pz 0.2255 0.0287 0.1987 0.3578 -0.4052 0.4747 0.3529 -0.0600 -0.0645 0.0782
66 O7 *pz -0.0149 0.0013 0.0031 0.0152 -0.0310 0.0525 0.1276 -0.0364 -0.0069 0.0335
67 O7 *d2- -0.0019 -0.0037 -0.0058 0.0132 -0.0038 -0.0089 0.0040 0.0011 0.0007 0.0006
68 O7 *d1- 0.0015 0.0024 0.0045 -0.0037 -0.0002 0.0065 -0.0024 0.0003 -0.0013 -0.0033
69 O7 *d0 -0.0050 -0.0032 0.0051 0.0068 -0.0003 0.0092 -0.0035 0.0014 0.0016 -0.0011
70 O7 *d1+ -0.0147 -0.0044 -0.0080 -0.0066 0.0083 -0.0111 0.0047 0.0026 -0.0019 0.0025
71 O7 *d2+ 0.0158 0.0070 -0.0063 -0.0011 -0.0067 -0.0090 0.0042 -0.0039 0.0032 0.0001

Orbital 21 22 23 24
Energy 0.2632 0.4702 0.5386 0.5745
Occ. No. 0.0000 0.0000 0.0000 0.0000

1 C1 1s 0.0447 0.0549 0.0000 0.0037
2 C1 2s -0.0772 0.2482 0.0000 0.0295
3 C1 *s -1.0372 -0.9319 -0.0000 -0.1351
4 C1 2px -0.1627 0.1520 -0.0218 0.1696
5 C1 *px -0.5869 -0.2933 -0.3736 -0.6536
6 C1 2py -0.2301 0.2150 0.0154 0.2398
7 C1 *py -0.8300 -0.4148 0.2642 -0.9243
8 C1 2pz 0.2597 -0.3279 -0.0000 0.2556
9 C1 *pz 0.9368 0.6357 0.0000 -1.0046
10 C1 *d2- 0.0087 -0.0358 0.0449 0.0809
11 C1 *d1- -0.0110 0.0129 0.0044 0.0722
12 C1 *d0 0.0048 -0.0203 -0.0000 0.0980
13 C1 *d1+ -0.0078 0.0091 -0.0062 0.0510
14 C1 *d2+ -0.0031 0.0127 0.1271 -0.0286
15 H2 1s -0.1239 0.0107 -0.5501 -0.6797
16 H2 *s 0.0251 0.0580 0.9192 0.3457
17 H2 *px -0.0075 0.0182 0.0115 -0.0463
18 H2 *py -0.0004 0.0031 0.0539 0.0002
19 H2 *pz 0.0075 -0.0160 -0.0207 -0.0341
20 H3 1s -0.1205 -0.1356 -0.0000 1.3104
21 H3 *s 0.0898 0.2394 0.0000 -0.6355
22 H3 *px -0.0048 0.0049 0.0222 0.0072
23 H3 *py -0.0068 0.0070 -0.0157 0.0102
24 H3 *pz 0.0015 -0.0006 -0.0000 0.0156
25 H4 1s -0.1239 0.0107 0.5501 -0.6797
26 H4 *s 0.0251 0.0580 -0.9192 0.3457
27 H4 *px 0.0022 -0.0031 -0.0470 0.0156
28 H4 *py -0.0072 0.0182 -0.0288 -0.0436
29 H4 *pz 0.0075 -0.0160 0.0207 -0.0341
30 N5 1s -0.0380 0.0149 0.0000 -0.0175
31 N5 2s 0.2771 -0.4333 0.0000 -0.1310
32 N5 *s 1.3777 -1.2746 -0.0000 0.0877
33 N5 2px -0.1655 -0.1560 0.4352 0.1164
34 N5 *px -0.2844 -0.5128 1.4057 -0.0287
35 N5 2py -0.2341 -0.2207 -0.3077 0.1646
36 N5 *py -0.4021 -0.7252 -0.9940 -0.0406
37 N5 2pz 0.2926 0.2171 0.0000 0.2059
38 N5 *pz 0.4777 0.7902 0.0000 0.2060
39 N5 *d2- 0.0049 -0.0209 -0.0098 0.0046
40 N5 *d1- 0.0013 -0.0479 -0.0174 0.0015
41 N5 *d0 0.0041 -0.0177 0.0000 -0.0266
42 N5 *d1+ 0.0009 -0.0339 0.0246 0.0010
43 N5 *d2+ -0.0017 0.0074 -0.0277 -0.0016
44 O6 1s -0.0040 -0.0195 -0.0228 0.0126
45 O6 2s -0.0180 0.2695 0.2225 0.0953
46 O6 *s 0.0543 0.8598 1.1059 -0.0142
47 O6 2px -0.0511 0.2978 -0.0040 0.0097
48 O6 *px 0.0464 0.4975 0.2640 0.0303
49 O6 2py 0.1119 -0.2915 -0.2638 -0.0420
50 O6 *py 0.0518 -0.4426 -0.5788 -0.0394
51 O6 2pz -0.0703 0.0570 0.1883 0.0673
52 O6 *pz -0.0683 0.0766 0.2833 -0.1019
53 O6 *d2- -0.0006 -0.0008 -0.0085 0.0047
54 O6 *d1- -0.0029 -0.0093 0.0061 -0.0026
55 O6 *d0 0.0007 -0.0004 -0.0039 -0.0029
56 O6 *d1+ 0.0038 -0.0030 0.0031 0.0071
57 O6 *d2+ -0.0047 -0.0042 0.0035 0.0074
58 O7 1s -0.0040 -0.0195 0.0228 0.0126
59 O7 2s -0.0180 0.2695 -0.2225 0.0953
60 O7 *s 0.0543 0.8598 -1.1059 -0.0142
61 O7 2px 0.1225 -0.3741 0.2474 -0.0428
62 O7 *px 0.0334 -0.5832 0.6337 -0.0472
63 O7 2py -0.0109 0.1836 0.0916 -0.0049
64 O7 *py 0.0610 0.3215 -0.0560 0.0154
65 O7 2pz -0.0703 0.0570 -0.1883 0.0673
66 O7 *pz -0.0683 0.0766 -0.2833 -0.1019
67 O7 *d2- 0.0025 0.0020 0.0088 -0.0010
68 O7 *d1- 0.0026 -0.0059 -0.0049 0.0058
69 O7 *d0 0.0007 -0.0004 0.0039 -0.0029
70 O7 *d1+ -0.0040 -0.0077 -0.0047 -0.0048
71 O7 *d2+ 0.0040 0.0038 -0.0026 -0.0087
--

++ Molecular charges:
------------------

Mulliken charges per centre and basis function type
---------------------------------------------------

C1 H2 H3 H4 N5 O6 O7
1s 2.0032 1.2405 1.2365 1.2405 2.0014 2.0013 2.0013
2s 1.4810 0.0000 0.0000 0.0000 1.7007 1.8540 1.8540
2px 1.1822 0.0000 0.0000 0.0000 1.1739 1.5977 1.2293
2pz 1.0631 0.0000 0.0000 0.0000 1.1625 1.5526 1.5526
2py 1.1129 0.0000 0.0000 0.0000 1.1790 1.3154 1.6837
*s -0.4325 -0.3601 -0.3681 -0.3601 -0.3010 0.0054 0.0054
*px -0.2001 0.0071 0.0062 0.0231 -0.1773 0.0022 -0.0762
*pz -0.1885 0.0040 0.0187 0.0040 -0.0881 0.0369 0.0369
*py -0.1945 0.0200 0.0067 0.0041 -0.1379 -0.0446 0.0338
*d2+ 0.0132 0.0000 0.0000 0.0000 0.0479 0.0057 0.0089
*d1+ 0.0105 0.0000 0.0000 0.0000 0.0371 0.0032 0.0068
*d0 0.0117 0.0000 0.0000 0.0000 0.0200 0.0036 0.0036
*d1- 0.0185 0.0000 0.0000 0.0000 0.0258 0.0049 0.0013
*d2- 0.0121 0.0000 0.0000 0.0000 0.0458 0.0087 0.0056
Total 5.8928 0.9116 0.9000 0.9116 6.6899 8.3470 8.3470

N-E 0.1072 0.0884 0.1000 0.0884 0.3101 -0.3470 -0.3470

Total electronic charge= 32.000000

Total charge= -0.000000
--

++ Molecular properties:
---------------------

Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= -1.7545E+00 Y= -2.4812E+00 Z= 2.9105E+00 Total= 4.2078E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= -0.9087 1.0351 0.2093
XX= -2.5077E+01 XY= 2.6192E+00 XZ= -9.8914E-02 YY= -2.3225E+01
YZ= -1.3986E-01 ZZ= -2.1186E+01
In traceless form (Debye*Ang)
XX= -2.8717E+00 XY= 3.9287E+00 XZ= -1.4837E-01 YY= -9.3864E-02
YZ= -2.0979E-01 ZZ= 2.9656E+00
--

Input file to MOLDEN was generated!

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--- Stop Module: scf at Wed Aug 12 21:30:48 2026 /rc=_RC_ALL_IS_WELL_ ---
*** files: MOLCAS.scf.molden MOLCAS.ScfOrb MOLCAS.scf.h5 xmldump
saved to directory /home/kalpa/CALC/molecules/Nitromethane/4-0-3/augDZ/12-10/sp2/nac_molcas
--- Module scf spent 1 second ---

*** symbolic link created: INPORB -> MOLCAS.ScfOrb
--- Start Module: rasscf at Wed Aug 12 21:30:48 2026 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

&RASSCF

only a single process is used
available to each process: 16 GB of memory, 1 thread?
pid: 63945
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

Header of the ONEINT file:
--------------------------

Integrals generated by Gateway/Seward, Wed Aug 12 21:30:44 2026

OrdInt status: non-squared

Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 C1 -1.49932135 0.19983162 1.17375276
2 H2 -1.09402171 -0.80775930 1.03988490
3 H3 -1.21115820 0.60734140 2.15117373
4 H4 -2.58438629 0.24611655 1.03988799
5 N5 -0.87485477 1.08293856 0.14108687
6 O6 -1.53182119 2.05902576 -0.23610600
7 O7 0.26439451 0.78888341 -0.23609925
-----------------------------------------------------
Nuclear repulsion energy = 123.99107603

++ Wave function specifications:
-----------------------------

Number of closed shell electrons 20
Number of electrons in active shells 12
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 10
Number of active orbitals 10
Number of secondary orbitals 51
Spin quantum number 0.0
State symmetry 1
--

++ Orbital specifications:
-----------------------

Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 10
Active orbitals 10
RAS1 orbitals 0
RAS2 orbitals 10
RAS3 orbitals 0
Secondary orbitals 51
Deleted orbitals 0
Number of basis functions 71
--

++ CI expansion specifications:
----------------------------

Number of CSFs 13860
Number of determinants 22155
Number of root(s) required 3
Root chosen for geometry opt. 1
CI roots used 1 2 3
weights 0.333 0.333 0.333
highest root included in the CI 3
max. size of the explicit Hamiltonian 200
--

++ Optimization specifications:
----------------------------

RASSCF algorithm: Conventional
Maximum number of macro iterations 200
Maximum number of SX iterations 100
Threshold for RASSCF energy 1.000E-08
Threshold for max MO rotation 1.000E-01
Threshold for max BLB element 1.000E-04
Level shift parameter 5.000E-01
Make Quasi-Newton update
--

Orbitals from runfile: scf orbitals
The MO-coefficients are taken from scf orbitals on runfile

Total molecular charge 0.00

************************************************************************************************************************
* *
* Wave function control section *
* *
************************************************************************************************************************

RASSCF iterations: Energy and convergence statistics
----------------------------------------------------

Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Walltime
iter iter root energy change param element value shift minimum type update hh:mm:ss
Nr of preliminary CI iterations: 4
###############################################################################
###############################################################################
### ###
### ###
### WARNING: Large orbital rotation. ###
### ###
### ###
###############################################################################
###############################################################################
Molecular orbital 18 of symmetry 1 MO space 2 weight is 0.462387
1 1 79 0 -243.58955546 0.00E+00 -4.28E-01* 16 37 1 7.89E-02* 0.09 0.00 SX NO 0:00:01
2 4 40 0 -243.63064143 -4.11E-02* 2.28E-01* 10 17 1 4.01E-02* 0.06 0.00 SX NO 0:00:00
3 4 17 0 -243.64282876 -1.22E-02* -1.87E-01* 5 22 1 -2.23E-02* 0.07 0.00 SX NO 0:00:00
4 4 31 0 -243.64843186 -5.60E-03* -1.59E-01* 10 17 1 1.81E-02* 0.07 0.00 SX NO 0:00:00
5 4 20 0 -243.65205184 -3.62E-03* -1.87E-01* 11 30 1 1.20E-02* 0.08 1.53 QN YES 0:00:00
6 4 22 0 -243.65534711 -3.30E-03* -2.25E-01* 11 30 1 1.62E-02* 0.09 2.06 QN YES 0:00:00
7 5 32 0 -243.65821943 -2.87E-03* 9.83E-02 11 30 1 1.52E-02* 0.09 1.30 QN YES 0:00:00
8 4 16 0 -243.65981717 -1.60E-03* 1.16E-01* 11 29 1 9.28E-03* 0.10 2.39 QN YES 0:00:00
9 5 29 0 -243.66249076 -2.67E-03* 1.26E-01* 15 22 1 -5.81E-03* 0.10 1.86 QN YES 0:00:00
10 4 28 0 -243.66480845 -2.32E-03* 5.95E-02 11 30 1 -1.15E-02* 0.10 1.24 QN YES 0:00:00
11 4 16 0 -243.66649581 -1.69E-03* 6.81E-02 11 30 1 -1.61E-02* 0.10 1.94 QN YES 0:00:00
12 4 16 0 -243.66815712 -1.66E-03* -4.16E-02 11 30 1 -1.30E-02* 0.10 1.93 SX YES 0:00:00
13 4 15 0 -243.66915058 -9.93E-04* -3.77E-02 5 18 1 -7.92E-03* 0.10 0.99 QN YES 0:00:00
14 4 14 0 -243.66956703 -4.16E-04* -1.26E-02 8 18 1 1.78E-03* 0.10 1.21 QN YES 0:00:00
15 3 13 0 -243.66961173 -4.47E-05* -1.17E-02 5 22 1 -6.12E-04* 0.10 1.29 QN YES 0:00:00
16 4 12 0 -243.66962824 -1.65E-05* 6.04E-03 5 18 1 4.35E-04* 0.10 1.13 QN YES 0:00:00
17 4 12 0 -243.66963614 -7.90E-06* 4.82E-03 14 39 1 -3.98E-04* 0.10 1.44 QN YES 0:00:00
18 4 11 0 -243.66963945 -3.31E-06* 2.16E-03 5 22 1 1.26E-04* 0.10 1.37 QN YES 0:00:00
19 4 11 0 -243.66964023 -7.82E-07* 7.79E-04 9 22 1 -8.51E-05 0.10 1.33 QN YES 0:00:00
20 4 9 0 -243.66964040 -1.74E-07* 6.40E-04 5 18 1 -4.33E-05 0.10 1.36 QN YES 0:00:00
21 3 8 0 -243.66964046 -5.38E-08* 7.15E-04 9 20 1 9.90E-06 0.10 1.64 QN YES 0:00:00
22 4 9 0 -243.66964052 -6.54E-08* 2.27E-02 9 22 1 3.05E-05 0.10 2.50 QN YES 0:00:00
23 7 13 0 -243.66964496 -4.44E-06* 2.93E-02 5 18 1 8.18E-04* 0.10 2.50 LS YES 0:00:00
24 6 14 0 -243.66965855 -1.36E-05* 1.66E-02 9 22 1 1.75E-03* 0.10 2.50 SX YES 0:00:00
25 5 13 0 -243.66980545 -1.47E-04* -1.55E-01* 9 18 1 7.47E-04* 0.10 2.50 QN YES 0:00:00
26 6 16 0 -243.67074323 -9.38E-04* 4.96E-02 8 18 1 1.54E-02* 0.10 1.32 QN YES 0:00:00
27 4 16 0 -243.67012248 6.21E-04* -2.74E-02 8 18 1 2.03E-02* 0.10 -0.33 SX YES 0:00:00
28 4 14 0 -243.67193659 -1.81E-03* -1.72E-01* 8 18 1 9.94E-03* 0.10 2.50 QN YES 0:00:00
29 5 17 0 -243.67567717 -3.74E-03* -7.35E-02 11 30 1 -9.41E-03* 0.09 1.20 QN YES 0:00:00
30 5 14 0 -243.67706890 -1.39E-03* 5.48E-02 11 30 1 -1.14E-02* 0.09 0.96 QN YES 0:00:00
31 4 15 0 -243.67776010 -6.91E-04* 1.50E-02 8 18 1 -8.50E-03* 0.10 1.00 QN YES 0:00:00
32 4 14 0 -243.67811127 -3.51E-04* 1.25E-02 8 18 1 -4.63E-03* 0.10 1.90 LS YES 0:00:00
33 4 13 0 -243.67819908 -8.78E-05* -1.39E-02 9 18 1 -2.31E-03* 0.10 0.98 QN YES 0:00:00
34 5 12 0 -243.67826047 -6.14E-05* 6.52E-03 6 18 1 1.08E-03* 0.10 1.30 QN YES 0:00:00
35 4 11 0 -243.67827818 -1.77E-05* -4.43E-03 8 18 1 4.33E-04* 0.10 1.35 QN YES 0:00:00
36 4 10 0 -243.67828263 -4.45E-06* -2.04E-03 10 17 1 -3.37E-04* 0.10 1.32 QN YES 0:00:00
37 4 9 0 -243.67828390 -1.27E-06* 9.05E-04 9 23 1 -1.49E-04* 0.10 1.30 QN YES 0:00:00
38 4 9 0 -243.67828428 -3.76E-07* 4.56E-04 10 17 1 -4.53E-05 0.10 1.16 QN YES 0:00:00
39 4 8 0 -243.67828437 -8.87E-08* 4.17E-04 9 18 1 -3.07E-05 0.10 1.32 QN YES 0:00:00
40 4 7 0 -243.67828440 -3.18E-08* -8.74E-05 5 23 1 -2.40E-05 0.10 1.00 QN YES 0:00:00
41 1 7 0 -243.67828440 -4.25E-09 -6.56E-05 6 50 1 -1.03E-05 0.10 1.21 QN YES 0:00:00
Convergence after 41 iterations
42 3 7 0 -243.67828440 -2.12E-09 -6.56E-05 10 16 1 3.07E-06 0.10 1.21 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= -243.777504
conf/sym 1111111111 Coeff Weight
1 2222220000 0.95065 0.90374
3 2222202000 -0.24209 0.05861
706 2202220002 -0.05842 0.00341
794 u2d22200ud 0.06707 0.00450
819 2022220200 -0.05767 0.00333

printout of CI-coefficients larger than 0.05 for root 2
energy= -243.636471
conf/sym 1111111111 Coeff Weight
16 2222u2d000 -0.22090 0.04880
17 2222ud2000 -0.37531 0.14086
56 222u22d000 -0.87980 0.77405
3196 220u22d002 0.05424 0.00294
3320 u2du22d0ud -0.06215 0.00386
3367 202u22d200 0.05536 0.00306

printout of CI-coefficients larger than 0.05 for root 3
energy= -243.620878
conf/sym 1111111111 Coeff Weight
16 2222u2d000 0.87108 0.75878
56 222u22d000 -0.21919 0.04804
57 222u2d2000 0.39522 0.15620
2071 2202u2d002 -0.05369 0.00288
2195 u2d2u2d0ud 0.06162 0.00380
2242 2022u2d200 -0.05481 0.00300

Natural orbitals and occupation numbers for root 1
sym 1: 1.979793 1.976490 1.983023 1.998171 1.998920 1.869133 0.131393 0.025680 0.018408 0.018989

Natural orbitals and occupation numbers for root 2
sym 1: 1.981419 1.978867 1.982988 1.134146 1.863116 1.867155 1.131471 0.023707 0.018146 0.018987

Natural orbitals and occupation numbers for root 3
sym 1: 1.980754 1.979083 1.982876 1.847592 1.148586 1.850914 1.149257 0.023330 0.018458 0.019150

************************************************************************************************************************
* *
* Final results *
* *
************************************************************************************************************************

++ Wave function specifications:
-----------------------------

Number of closed shell electrons 20
Number of electrons in active shells 12
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 10
Number of active orbitals 10
Number of secondary orbitals 51
Spin quantum number 0.0
State symmetry 1
--

++ Orbital specifications:
-----------------------

Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 10
Active orbitals 10
RAS1 orbitals 0
RAS2 orbitals 10
RAS3 orbitals 0
Secondary orbitals 51
Deleted orbitals 0
Number of basis functions 71
--

++ CI expansion specifications:
----------------------------

Number of CSFs 13860
Number of determinants 22155
Number of root(s) required 3
CI roots used 1 2 3
weights 0.333 0.333 0.333
highest root included in the CI 3
Root passed to geometry opt. 1
--

++ Final optimization conditions:
------------------------------

Average CI energy -243.67828440
RASSCF energy for state 1 -243.77750404
Super-CI energy -0.00000000
RASSCF energy change 0.00000000
Max change in MO coefficients 5.469E-05
Max non-diagonal density matrix element -6.561E-05
Maximum BLB matrix element 3.070E-06
(orbital pair 10, 16 in symmetry 1)
Norm of electronic gradient 1.530E-01
--

Final state energy(ies):
------------------------

:: RASSCF root number 1 Total energy: -243.77750404
:: RASSCF root number 2 Total energy: -243.63647075
:: RASSCF root number 3 Total energy: -243.62087842

++ 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 -20.6205 -20.6191 -15.7237 -11.2970 -1.5065 -1.2291 -1.0011 -0.7769 -0.7108 -0.6512
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000

1 C1 1s -0.0001 0.0001 -0.0001 1.0016 -0.0013 -0.0032 0.0090 -0.0105 -0.0004 0.0058
2 C1 2s -0.0004 0.0005 -0.0003 0.0071 0.0825 0.0919 -0.4045 0.2952 0.0385 -0.2111
3 C1 *s 0.0013 -0.0013 0.0030 -0.0089 -0.0653 -0.0368 0.1862 -0.0496 0.0018 0.0325
4 C1 2px -0.0001 -0.0000 0.0001 0.0014 0.0323 0.0437 -0.1712 0.1088 -0.0108 -0.0117
5 C1 *px 0.0001 -0.0005 0.0006 -0.0004 -0.0094 -0.0048 0.0563 -0.0140 -0.0028 -0.0119
6 C1 2py -0.0000 0.0001 0.0003 0.0020 0.0543 0.0629 -0.2425 0.1388 -0.0062 -0.0226
7 C1 *py 0.0006 -0.0003 0.0008 -0.0006 -0.0258 -0.0097 0.0798 -0.0004 -0.0119 -0.0034
8 C1 2pz -0.0000 -0.0000 -0.0004 -0.0000 -0.0417 -0.0479 0.0783 0.2142 0.2818 -0.4315
9 C1 *pz -0.0003 0.0003 -0.0010 -0.0000 0.0233 0.0105 -0.0509 -0.0534 -0.0597 0.0690
10 C1 *d2- -0.0001 -0.0000 0.0000 -0.0000 0.0046 0.0051 -0.0158 0.0079 0.0005 0.0095
11 C1 *d1- -0.0002 -0.0000 -0.0000 0.0001 -0.0087 -0.0070 0.0185 0.0047 0.0149 -0.0213
12 C1 *d0 -0.0001 0.0001 0.0000 0.0000 0.0034 0.0030 -0.0104 0.0032 -0.0122 -0.0140
13 C1 *d1+ 0.0001 0.0002 -0.0000 0.0001 -0.0026 -0.0056 0.0131 -0.0009 0.0134 -0.0171
14 C1 *d2+ -0.0002 -0.0002 -0.0000 0.0000 -0.0052 -0.0013 0.0055 0.0015 -0.0033 -0.0016
15 H2 1s -0.0003 0.0000 -0.0004 -0.0016 0.0070 0.0029 -0.0071 0.0068 0.0109 -0.0110
16 H2 *s 0.0004 0.0000 0.0002 0.0018 -0.0024 0.0045 0.0282 -0.0161 0.0037 0.0193
17 H2 *px -0.0000 0.0001 -0.0000 0.0002 0.0007 0.0001 -0.0006 -0.0001 0.0018 0.0002
18 H2 *py -0.0001 -0.0000 -0.0000 -0.0004 0.0025 0.0028 -0.0079 0.0063 0.0009 -0.0043
19 H2 *pz -0.0000 0.0000 0.0000 -0.0000 -0.0011 -0.0003 -0.0004 0.0056 0.0037 -0.0074
20 H3 1s -0.0001 0.0001 -0.0005 0.0006 0.0218 0.0273 -0.2217 0.3808 0.2264 -0.5216
21 H3 *s -0.0001 0.0001 0.0004 0.0013 -0.0096 -0.0135 0.0883 -0.1363 -0.0807 0.1582
22 H3 *px -0.0000 0.0000 -0.0000 0.0001 -0.0003 -0.0005 0.0018 -0.0054 -0.0043 0.0071
23 H3 *py -0.0000 0.0001 -0.0000 0.0001 0.0003 -0.0005 0.0026 -0.0090 -0.0053 0.0095
24 H3 *pz 0.0000 -0.0000 0.0000 0.0003 -0.0023 -0.0028 0.0154 -0.0177 -0.0077 0.0191
25 H4 1s 0.0000 0.0004 -0.0003 -0.0016 0.0044 0.0016 -0.0077 0.0086 0.0072 -0.0107
26 H4 *s -0.0000 -0.0004 0.0001 0.0018 -0.0052 -0.0066 0.0284 -0.0019 -0.0097 0.0216
27 H4 *px 0.0001 0.0001 -0.0000 -0.0004 0.0021 0.0020 -0.0072 0.0063 -0.0003 -0.0041
28 H4 *py -0.0000 0.0000 -0.0000 0.0000 0.0010 0.0007 -0.0032 0.0030 0.0010 -0.0010
29 H4 *pz -0.0000 0.0000 0.0000 -0.0000 0.0002 -0.0003 -0.0004 0.0039 0.0051 -0.0079
30 N5 1s 0.0001 -0.0001 1.0009 0.0001 -0.0059 -0.0071 -0.0008 -0.0110 0.0042 -0.0011
31 N5 2s -0.0002 -0.0001 0.0050 0.0009 0.5195 0.0917 -0.4883 -0.3413 0.0110 0.0894
32 N5 *s 0.0020 -0.0019 -0.0059 -0.0003 -0.1346 -0.0263 -0.0297 0.0575 -0.0383 0.0225
33 N5 2px -0.0005 -0.0001 -0.0000 -0.0002 -0.1878 0.0120 0.1557 0.1923 0.1855 0.1342
34 N5 *px 0.0029 0.0014 0.0005 0.0003 0.0460 -0.0344 -0.0077 -0.0397 0.0174 -0.0082
35 N5 2py 0.0001 0.0001 0.0006 -0.0004 0.1854 -0.1300 0.2178 -0.1889 0.5774 -0.0225
36 N5 *py -0.0007 -0.0024 0.0006 0.0005 -0.0809 0.0311 -0.0083 0.0666 -0.0620 0.0437
37 N5 2pz 0.0002 -0.0000 -0.0003 0.0004 -0.0379 0.0887 -0.2789 0.2681 0.1960 0.4897
38 N5 *pz -0.0011 0.0011 -0.0008 -0.0007 0.0351 -0.0071 0.0158 -0.0467 0.0206 -0.0193
39 N5 *d2- 0.0002 -0.0003 -0.0003 -0.0001 -0.0210 -0.0007 -0.0074 0.0058 -0.0001 0.0095
40 N5 *d1- -0.0001 -0.0001 0.0001 0.0003 -0.0143 0.0052 0.0082 0.0049 -0.0012 0.0067
41 N5 *d0 0.0001 -0.0001 -0.0002 -0.0000 -0.0105 -0.0025 -0.0084 0.0058 -0.0097 -0.0159
42 N5 *d1+ 0.0002 0.0001 0.0001 0.0002 0.0049 -0.0109 0.0060 -0.0043 0.0009 -0.0021
43 N5 *d2+ -0.0003 -0.0001 0.0001 0.0001 -0.0074 0.0144 0.0024 0.0045 -0.0079 -0.0019
44 O6 1s -0.0150 -1.0006 -0.0001 -0.0001 -0.0050 0.0014 -0.0004 -0.0030 0.0024 -0.0023
45 O6 2s -0.0004 -0.0031 0.0002 -0.0003 0.7082 -0.3151 0.3653 0.3787 -0.1510 0.0632
46 O6 *s 0.0010 0.0056 -0.0001 0.0003 -0.0688 0.0036 0.0412 0.1172 -0.0640 0.0416
47 O6 2px -0.0002 -0.0014 0.0000 -0.0002 0.0998 -0.0293 -0.0050 -0.2704 0.3506 -0.0435
48 O6 *px -0.0001 0.0020 -0.0002 -0.0002 -0.0191 0.0115 -0.0073 0.0194 -0.0272 0.0082
49 O6 2py -0.0000 0.0021 -0.0001 -0.0000 -0.1820 -0.0275 0.1058 0.4482 -0.0427 0.3119
50 O6 *py -0.0004 -0.0030 0.0002 -0.0002 0.0353 -0.0030 -0.0210 -0.0319 -0.0050 -0.0109
51 O6 2pz 0.0001 -0.0008 0.0001 -0.0001 0.0807 0.0312 -0.0745 -0.0782 0.3143 0.2106
52 O6 *pz 0.0003 0.0012 -0.0000 0.0003 -0.0161 -0.0040 0.0237 0.0002 -0.0155 -0.0153
53 O6 *d2- 0.0001 -0.0000 0.0002 0.0000 -0.0139 0.0017 0.0014 0.0190 -0.0132 0.0087
54 O6 *d1- -0.0001 -0.0000 0.0002 -0.0001 -0.0093 -0.0008 0.0061 0.0071 -0.0116 -0.0061
55 O6 *d0 0.0000 -0.0000 0.0001 0.0000 -0.0067 0.0011 -0.0003 0.0120 0.0014 0.0112
56 O6 *d1+ -0.0000 0.0000 -0.0001 -0.0000 0.0055 -0.0001 -0.0026 -0.0047 0.0140 0.0062
57 O6 *d2+ -0.0001 -0.0000 0.0001 -0.0000 -0.0067 -0.0012 0.0057 0.0101 0.0110 0.0100
58 O7 1s 1.0006 -0.0148 -0.0001 -0.0001 -0.0020 -0.0064 -0.0002 -0.0004 0.0010 -0.0013
59 O7 2s 0.0032 0.0003 0.0001 -0.0003 0.1775 0.8592 0.3469 0.0685 0.0235 -0.0363
60 O7 *s -0.0057 -0.0008 0.0000 0.0003 -0.0112 0.0306 0.0411 0.0201 -0.0008 -0.0027
61 O7 2px -0.0020 0.0000 0.0004 -0.0001 0.0270 0.1798 0.0924 0.0322 0.1133 0.0682
62 O7 *px 0.0034 0.0002 0.0002 -0.0001 0.0134 0.0069 -0.0176 -0.0166 -0.0116 -0.0052
63 O7 2py 0.0005 0.0001 -0.0001 -0.0001 -0.0034 -0.0850 0.0218 -0.0271 0.1933 0.0611
64 O7 *py -0.0009 0.0003 -0.0001 -0.0003 -0.0035 0.0040 -0.0145 0.0091 -0.0325 0.0024
65 O7 2pz 0.0007 -0.0001 -0.0001 -0.0001 -0.0142 -0.0352 -0.0629 0.0826 0.1221 0.2161
66 O7 *pz -0.0012 -0.0003 -0.0000 0.0003 -0.0047 -0.0064 0.0243 -0.0133 -0.0116 -0.0255
67 O7 *d2- 0.0000 -0.0001 0.0001 0.0000 -0.0036 0.0035 -0.0023 0.0035 -0.0125 -0.0010
68 O7 *d1- -0.0000 0.0000 -0.0000 -0.0000 0.0008 -0.0014 -0.0005 0.0001 0.0068 0.0042
69 O7 *d0 0.0000 -0.0000 0.0001 0.0000 -0.0022 0.0019 -0.0003 0.0050 0.0048 0.0072
70 O7 *d1+ 0.0000 0.0001 0.0002 -0.0001 0.0001 -0.0008 0.0062 -0.0054 -0.0049 -0.0127
71 O7 *d2+ -0.0000 -0.0000 -0.0002 0.0000 0.0018 -0.0012 -0.0050 -0.0027 -0.0104 -0.0047

Orbital 11 12 13 14 15 16 17 18 19 20
Energy -0.9241 -0.0031 -0.1009 -0.0181 0.0002 -0.0674 0.0011 -0.0000 0.0054 -0.4310
Occ. No. 1.9807 1.9779 1.9829 1.6589 1.6706 1.8510 0.8156 0.0250 0.0184 0.0191

1 C1 1s 0.0010 0.0025 -0.0064 0.0001 0.0015 0.0001 -0.0013 0.0008 0.0122 -0.2455
2 C1 2s 0.0256 0.0020 0.5300 0.0139 0.1377 0.0004 -0.0060 0.0396 0.0842 -1.6276
3 C1 *s -0.0184 -0.0194 -0.1443 0.0038 0.0347 -0.0002 0.0139 -0.0289 -0.0532 0.7554
4 C1 2px 0.4338 -0.3258 -0.2900 -0.0587 0.1041 0.0026 0.0092 -0.1344 1.1667 0.6089
5 C1 *px -0.1035 0.0460 0.0567 0.0167 -0.0213 0.0268 -0.0028 0.0760 -0.4550 -0.2619
6 C1 2py -0.4027 0.1160 -0.3573 0.0674 0.1336 -0.0066 0.0122 0.1651 -0.8831 0.7444
7 C1 *py 0.0789 -0.0338 0.0668 -0.0178 -0.0272 -0.0193 -0.0009 -0.0567 0.3478 -0.3261
8 C1 2pz 0.0174 0.0442 -0.1718 -0.0219 -0.1796 -0.0058 0.0317 -0.0544 -0.0190 0.3098
9 C1 *pz 0.0030 0.0028 0.0287 0.0016 0.0097 -0.0000 -0.0044 0.0082 0.0100 -0.1444
10 C1 *d2- -0.0085 0.0028 -0.0148 0.0023 0.0080 0.0016 -0.0104 0.0022 -0.0406 0.0377
11 C1 *d1- 0.0100 0.0067 0.0027 -0.0023 -0.0090 -0.0009 0.0020 -0.0174 0.0285 -0.0330
12 C1 *d0 -0.0024 -0.0025 -0.0173 0.0006 0.0048 -0.0025 0.0281 0.0012 -0.0042 0.0781
13 C1 *d1+ -0.0064 0.0036 0.0034 0.0005 -0.0067 0.0008 0.0013 0.0112 -0.0399 -0.0283
14 C1 *d2+ -0.0150 0.0189 0.0051 0.0031 -0.0031 0.0016 0.0035 0.0001 -0.1124 -0.0174
15 H2 1s 0.5187 -0.2337 0.4680 -0.0958 -0.0296 0.0006 -0.0709 0.1829 -1.2021 1.0821
16 H2 *s -0.1660 0.0574 -0.1648 0.0297 -0.0273 -0.0260 -0.0120 -0.0423 0.4313 -0.4069
17 H2 *px -0.0013 -0.0018 -0.0156 0.0027 -0.0002 -0.0009 0.0002 0.0024 -0.0079 -0.0024
18 H2 *py 0.0156 -0.0083 0.0191 -0.0009 0.0010 -0.0013 -0.0005 -0.0016 0.0166 -0.0098
19 H2 *pz 0.0045 -0.0002 -0.0004 -0.0037 -0.0016 0.0013 0.0013 -0.0028 -0.0010 -0.0013
20 H3 1s -0.0083 -0.0009 -0.1383 -0.0050 -0.0316 -0.0139 0.1313 -0.0080 -0.0018 0.0176
21 H3 *s 0.0019 0.0018 0.0123 0.0003 -0.0036 0.0008 0.0299 0.0040 0.0034 -0.0130
22 H3 *px 0.0095 -0.0048 -0.0045 -0.0017 0.0025 -0.0001 -0.0007 -0.0016 0.0075 0.0045
23 H3 *py -0.0072 0.0032 -0.0050 0.0019 0.0032 0.0001 -0.0012 0.0005 -0.0060 0.0058
24 H3 *pz 0.0003 0.0007 -0.0021 -0.0002 -0.0019 0.0004 -0.0023 -0.0009 -0.0001 -0.0033
25 H4 1s -0.4142 0.3284 0.5131 0.0876 -0.0475 0.0111 -0.0711 -0.2184 1.0815 1.2040
26 H4 *s 0.1273 -0.0966 -0.1826 -0.0345 -0.0215 0.0253 -0.0144 0.0748 -0.3813 -0.4542
27 H4 *px -0.0117 0.0092 0.0245 0.0017 0.0008 0.0012 -0.0006 0.0019 -0.0160 -0.0091
28 H4 *py -0.0055 0.0029 -0.0082 -0.0021 0.0004 0.0013 -0.0001 -0.0029 0.0003 -0.0083
29 H4 *pz -0.0039 0.0014 0.0005 0.0032 -0.0020 -0.0016 0.0013 0.0030 0.0035 0.0019
30 N5 1s 0.0037 0.0066 -0.0043 -0.0008 -0.0054 0.0000 -0.0002 -0.0893 -0.0188 -0.0006
31 N5 2s 0.1949 0.3390 -0.1319 0.0039 0.0129 -0.0007 0.0050 -0.8524 -0.1753 0.0351
32 N5 *s -0.0575 -0.0976 0.0061 0.0186 0.1055 -0.0001 0.0067 0.1013 0.0298 -0.0235
33 N5 2px 0.2841 0.5007 -0.0346 -0.0272 -0.0665 0.0313 -0.2870 -0.8901 -0.1885 -0.0609
34 N5 *px -0.0565 -0.1538 0.0206 0.0538 0.0231 -0.0118 -0.0523 0.1760 0.0580 0.0059
35 N5 2py -0.0449 -0.0915 0.0697 -0.0020 -0.0826 0.0489 -0.4061 0.1320 0.0311 -0.0837
36 N5 *py 0.0044 0.0470 -0.0041 -0.0275 0.0266 0.0071 -0.0756 -0.0443 -0.0295 -0.0141
37 N5 2pz -0.1103 -0.1852 -0.0169 0.0152 0.0982 0.0636 -0.5391 0.3583 0.0744 0.0049
38 N5 *pz 0.0289 0.0487 0.0112 -0.0072 -0.0275 -0.0013 -0.1051 -0.0550 -0.0060 0.0130
39 N5 *d2- -0.0045 0.0021 0.0089 -0.0052 0.0450 0.0118 0.0054 -0.0152 -0.0066 -0.0094
40 N5 *d1- -0.0047 0.0070 -0.0050 -0.0176 -0.0204 -0.0219 0.0020 -0.0068 -0.0061 0.0037
41 N5 *d0 -0.0039 -0.0057 -0.0076 0.0027 0.0246 -0.0013 -0.0101 -0.0007 -0.0015 0.0017
42 N5 *d1+ -0.0000 -0.0204 -0.0021 0.0203 -0.0164 0.0311 0.0003 0.0249 0.0154 0.0039
43 N5 *d2+ -0.0024 0.0251 -0.0055 -0.0299 -0.0142 0.0307 -0.0028 -0.0263 -0.0115 -0.0022
44 O6 1s -0.0003 0.0006 -0.0004 -0.0006 0.0001 0.0006 0.0001 0.0045 0.0002 -0.0011
45 O6 2s 0.0064 -0.0488 0.0038 0.0273 -0.0316 0.0022 0.0001 0.0675 0.0194 -0.0090
46 O6 *s 0.0273 -0.0070 0.0056 0.0197 -0.0207 -0.0096 -0.0010 -0.0150 0.0121 0.0217
47 O6 2px 0.0643 0.0083 0.0470 0.5955 0.3376 -0.2407 0.2242 0.2522 0.0554 0.0599
48 O6 *px -0.0087 -0.0137 0.0047 0.0302 0.0122 -0.0162 0.0266 -0.0445 0.0014 -0.0067
49 O6 2py 0.0540 0.1338 0.0146 0.1512 0.2837 -0.3517 0.3246 -0.0377 -0.0404 0.0350
50 O6 *py -0.0077 0.0021 -0.0032 -0.0026 0.0227 -0.0183 0.0390 -0.0104 -0.0004 -0.0137
51 O6 2pz -0.0649 -0.0939 0.0402 -0.4128 -0.3846 -0.4772 0.4361 -0.1073 0.0162 -0.0151
52 O6 *pz 0.0112 0.0049 0.0049 -0.0140 -0.0246 -0.0300 0.0514 0.0318 -0.0004 0.0080
53 O6 *d2- -0.0025 -0.0014 -0.0004 -0.0092 -0.0015 0.0006 0.0002 0.0048 0.0005 0.0009
54 O6 *d1- 0.0050 0.0069 -0.0009 0.0093 0.0073 0.0055 0.0032 -0.0068 -0.0023 -0.0000
55 O6 *d0 -0.0015 -0.0017 -0.0000 -0.0061 -0.0019 -0.0060 -0.0028 0.0041 0.0008 -0.0000
56 O6 *d1+ 0.0000 -0.0018 0.0007 -0.0002 -0.0026 -0.0065 -0.0037 0.0033 0.0011 -0.0006
57 O6 *d2+ 0.0046 0.0074 0.0017 0.0101 0.0079 -0.0081 -0.0049 -0.0096 -0.0023 -0.0019
58 O7 1s 0.0017 0.0023 -0.0007 0.0000 -0.0003 -0.0006 0.0001 0.0427 0.0102 -0.0002
59 O7 2s 0.0277 0.1133 -0.0137 -0.0445 -0.0266 -0.0027 0.0001 0.5183 0.1059 -0.0088
60 O7 *s -0.1016 -0.1228 0.0287 -0.0259 -0.0183 0.0099 -0.0021 0.0988 0.0027 0.0060
61 O7 2px -0.2728 -0.5409 0.0839 0.1055 0.1719 0.2793 0.2419 -1.0234 -0.1811 0.0245
62 O7 *px 0.0355 0.0494 -0.0124 0.0142 0.0124 0.0067 0.0258 0.2781 0.0609 -0.0126
63 O7 2py 0.0681 0.1952 0.0274 -0.5433 0.5130 0.3842 0.3350 0.3330 0.0850 0.1004
64 O7 *py -0.0080 -0.0205 0.0027 -0.0202 0.0222 0.0145 0.0345 -0.1054 -0.0444 -0.0472
65 O7 2pz 0.1012 0.1499 -0.0070 0.3370 -0.4689 0.5285 0.4559 0.2990 0.0044 -0.0309
66 O7 *pz -0.0133 -0.0104 0.0082 0.0076 -0.0245 0.0207 0.0466 -0.0730 0.0122 0.0190
67 O7 *d2- -0.0066 -0.0134 -0.0003 0.0125 -0.0082 -0.0078 0.0031 -0.0129 -0.0023 0.0037
68 O7 *d1- 0.0015 0.0048 -0.0001 -0.0029 0.0003 0.0061 -0.0023 0.0022 0.0010 -0.0012
69 O7 *d0 -0.0062 -0.0114 0.0012 0.0059 -0.0027 0.0082 -0.0026 -0.0119 -0.0021 0.0002
70 O7 *d1+ -0.0087 -0.0137 0.0024 -0.0073 0.0096 -0.0103 0.0040 -0.0165 -0.0033 -0.0002
71 O7 *d2+ 0.0111 0.0206 -0.0046 0.0009 -0.0060 -0.0085 0.0034 0.0211 0.0042 0.0013
--

Von Neumann Entropy (Root 1) = 0.60167

Mulliken population analysis for root number: 1
-----------------------------------------------

++ Molecular charges:
------------------

Mulliken charges per centre and basis function type
---------------------------------------------------

C1 H2 H3 H4 N5 O6 O7
1s 2.0032 1.2558 1.2478 1.2535 2.0019 2.0014 2.0014
2s 1.4945 0.0000 0.0000 0.0000 1.6266 1.8718 1.8722
2px 1.1954 0.0000 0.0000 0.0000 1.1611 1.6080 1.2460
2pz 1.0694 0.0000 0.0000 0.0000 1.2344 1.5496 1.5278
2py 1.1268 0.0000 0.0000 0.0000 1.1741 1.3589 1.6736
*s -0.4630 -0.3497 -0.3563 -0.3503 -0.2517 -0.0052 -0.0054
*px -0.2219 0.0064 0.0059 0.0194 -0.1763 -0.0065 -0.0882
*pz -0.1895 0.0041 0.0178 0.0040 -0.0682 0.0067 -0.0006
*py -0.2138 0.0169 0.0067 0.0040 -0.1224 -0.0585 0.0102
*d2+ 0.0132 0.0000 0.0000 0.0000 0.0404 0.0056 0.0082
*d1+ 0.0103 0.0000 0.0000 0.0000 0.0297 0.0030 0.0065
*d0 0.0164 0.0000 0.0000 0.0000 0.0177 0.0034 0.0033
*d1- 0.0180 0.0000 0.0000 0.0000 0.0217 0.0048 0.0012
*d2- 0.0117 0.0000 0.0000 0.0000 0.0411 0.0086 0.0054
Total 5.8708 0.9334 0.9219 0.9305 6.7301 8.3517 8.2616

N-E 0.1292 0.0666 0.0781 0.0695 0.2699 -0.3517 -0.2616

Total electronic charge= 32.000000

Total charge= -0.000000
--

Expectation values of various properties for root number: 1
-----------------------------------------------------------

++ Molecular properties:
---------------------

Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= -1.2269E+00 Y= -2.3608E+00 Z= 2.4996E+00 Total= 3.6506E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= -0.9087 1.0351 0.2093
XX= -2.4730E+01 XY= 2.3948E+00 XZ= -5.0103E-02 YY= -2.3496E+01
YZ= 2.6802E-01 ZZ= -2.1539E+01
In traceless form (Debye*Ang)
XX= -2.2126E+00 XY= 3.5922E+00 XZ= -7.5155E-02 YY= -3.6119E-01
YZ= 4.0203E-01 ZZ= 2.5738E+00
--

Von Neumann Entropy (Root 2) = 1.35877

Mulliken population analysis for root number: 2
-----------------------------------------------

++ Molecular charges:
------------------

Mulliken charges per centre and basis function type
---------------------------------------------------

C1 H2 H3 H4 N5 O6 O7
1s 2.0032 1.2755 1.2570 1.2671 2.0019 2.0014 2.0014
2s 1.4827 0.0000 0.0000 0.0000 1.5914 1.8716 1.8817
2px 1.1811 0.0000 0.0000 0.0000 1.1481 1.4262 1.3929
2pz 1.0640 0.0000 0.0000 0.0000 1.4136 1.5533 1.5388
2py 1.1135 0.0000 0.0000 0.0000 1.2820 1.3990 1.3873
*s -0.4588 -0.3557 -0.3553 -0.3546 -0.2489 -0.0048 -0.0034
*px -0.2189 0.0063 0.0059 0.0191 -0.1677 -0.0128 -0.1015
*pz -0.1891 0.0040 0.0177 0.0040 -0.0505 0.0108 0.0041
*py -0.2106 0.0167 0.0067 0.0040 -0.1164 -0.0544 0.0034
*d2+ 0.0126 0.0000 0.0000 0.0000 0.0365 0.0059 0.0082
*d1+ 0.0104 0.0000 0.0000 0.0000 0.0260 0.0033 0.0066
*d0 0.0225 0.0000 0.0000 0.0000 0.0185 0.0036 0.0033
*d1- 0.0180 0.0000 0.0000 0.0000 0.0203 0.0049 0.0012
*d2- 0.0123 0.0000 0.0000 0.0000 0.0383 0.0085 0.0053
Total 5.8428 0.9469 0.9319 0.9395 6.9929 8.2167 8.1293

N-E 0.1572 0.0531 0.0681 0.0605 0.0071 -0.2167 -0.1293

Total electronic charge= 32.000000

Total charge= -0.000000
--

Expectation values of various properties for root number: 2
-----------------------------------------------------------

++ Molecular properties:
---------------------

Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= -6.6416E-01 Y= -1.8365E+00 Z= 1.8253E+00 Total= 2.6731E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= -0.9087 1.0351 0.2093
XX= -2.3674E+01 XY= 1.7461E+00 XZ= -6.3674E-01 YY= -2.2918E+01
YZ= -5.6204E-01 ZZ= -2.1714E+01
In traceless form (Debye*Ang)
XX= -1.3576E+00 XY= 2.6192E+00 XZ= -9.5511E-01 YY= -2.2431E-01
YZ= -8.4306E-01 ZZ= 1.5819E+00
--

Von Neumann Entropy (Root 3) = 1.37052

Mulliken population analysis for root number: 3
-----------------------------------------------

++ Molecular charges:
------------------

Mulliken charges per centre and basis function type
---------------------------------------------------

C1 H2 H3 H4 N5 O6 O7
1s 2.0032 1.2572 1.2567 1.2662 2.0019 2.0014 2.0014
2s 1.4847 0.0000 0.0000 0.0000 1.6013 1.8719 1.8790
2px 1.1830 0.0000 0.0000 0.0000 1.1739 1.3986 1.3086
2pz 1.0471 0.0000 0.0000 0.0000 1.4344 1.5120 1.5031
2py 1.1134 0.0000 0.0000 0.0000 1.2915 1.3787 1.5800
*s -0.4608 -0.3511 -0.3554 -0.3550 -0.2545 -0.0048 -0.0032
*px -0.2194 0.0064 0.0059 0.0192 -0.1692 -0.0133 -0.0975
*pz -0.1888 0.0039 0.0176 0.0040 -0.0514 0.0092 -0.0003
*py -0.2129 0.0169 0.0066 0.0040 -0.1136 -0.0551 0.0060
*d2+ 0.0130 0.0000 0.0000 0.0000 0.0371 0.0057 0.0084
*d1+ 0.0102 0.0000 0.0000 0.0000 0.0284 0.0032 0.0067
*d0 0.0228 0.0000 0.0000 0.0000 0.0156 0.0035 0.0035
*d1- 0.0180 0.0000 0.0000 0.0000 0.0180 0.0048 0.0013
*d2- 0.0121 0.0000 0.0000 0.0000 0.0310 0.0086 0.0056
Total 5.8256 0.9333 0.9314 0.9384 7.0443 8.1244 8.2025

N-E 0.1744 0.0667 0.0686 0.0616 -0.0443 -0.1244 -0.2025

Total electronic charge= 32.000000

Total charge= -0.000000
--

Expectation values of various properties for root number: 3
-----------------------------------------------------------

++ Molecular properties:
---------------------

Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= -1.4617E+00 Y= -1.4185E+00 Z= 1.9142E+00 Total= 2.7951E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= -0.9087 1.0351 0.2093
XX= -2.4006E+01 XY= 1.8868E+00 XZ= -5.5085E-01 YY= -2.2454E+01
YZ= -9.2715E-01 ZZ= -2.1478E+01
In traceless form (Debye*Ang)
XX= -2.0402E+00 XY= 2.8302E+00 XZ= -8.2627E-01 YY= 2.8844E-01
YZ= -1.3907E+00 ZZ= 1.7518E+00
--

Input file to MOLDEN was generated!

Average orbitals are written to the RASORB file
Natural orbitals for root 1 are written to the RASORB.1 file
Natural orbitals for root 2 are written to the RASORB.2 file
Natural orbitals for root 3 are written to the RASORB.3 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
Spin density orbitals for root 3 are written to the SPDORB.3 file

###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label BirthCertificate ###
### was used 55 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: rasscf at Wed Aug 12 21:31:16 2026 /rc=_RC_ALL_IS_WELL_ ---
*** files: MOLCAS.rasscf.molden MOLCAS.rasscf.molden.1 MOLCAS.rasscf.molden.2 MOLCAS.rasscf.molden.3 MOLCAS.RasOrb MOLCAS.RasOrb.1 MOLCAS.RasOrb.2 MOLCAS.RasOrb.3 MOLCAS.rasscf.h5
MOLCAS.SpdOrb.1 MOLCAS.SpdOrb.2 MOLCAS.SpdOrb.3 xmldump
saved to directory /home/kalpa/CALC/molecules/Nitromethane/4-0-3/augDZ/12-10/sp2/nac_molcas
--- Module rasscf spent 27 seconds ---

*** symbolic link created: INPORB -> MOLCAS.RasOrb
--- Start Module: alaska at Wed Aug 12 21:31:16 2026 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

&ALASKA

only a single process is used
available to each process: 16 GB of memory, 1 thread?
pid: 64171
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

[ process 0]: xquit (rc = 65): _INVOKED_OTHER_MODULE_
--- Stop Module: alaska at Wed Aug 12 21:31:16 2026 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/kalpa/CALC/molecules/Nitromethane/4-0-3/augDZ/12-10/sp2/nac_molcas

*** symbolic link created: INPORB -> MOLCAS.RasOrb
--- Start Module: mclr at Wed Aug 12 21:31:16 2026 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

&MCLR

only a single process is used
available to each process: 16 GB of memory, 1 thread?
pid: 64174
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

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 20
Number of electrons in active shells 12
Max number of holes in RAS1 space 0
Max number of electrons in RAS3 space 0
Number of inactive orbitals 10
Number of active orbitals 10
Number of secondary orbitals 51
Spin quantum number 0.0
State symmetry 1
Number of CI roots 3
States considered 1 2 3
Weights 0.333 0.333 0.333

Symmetry species 1
Skipped sym. species 0
Frozen orbitals 0
Inactive orbitals 10
Active orbitals 10
RAS1 orbitals 0
RAS2 orbitals 10
RAS3 orbitals 0
Deleted orbitals 0
Number of basis functions 71
Number of orbitals 71
Number of configurations 13860
Number of combinations 22155
Natural orbitals are used in the last CI
RASSCF state energy = -243.7775040405
Size of explicit Hamiltonian in PCG: 100
--

Convergence threshold= 1.0000E-04
Max number of iterations in PCG: 200
Lagrangian multipliers are calculated for states no. 1/ 2

Iteration Delta Res(kappa) Res(CI) DeltaK
DeltaC
1 1.156391585E-01 2.828943579E-02 3.133974003E-02 2.294499504E-04 1.003798021E-03
2 4.238199112E-02 1.897812765E-02 1.787736988E-02 1.896154913E-04 2.623724448E-04
3 1.131310321E-02 1.250461947E-02 8.756534049E-03 4.842797708E-05 7.222199799E-05
4 2.196745216E-03 4.450692997E-03 4.961178302E-03 6.149559322E-06 1.727789913E-05
5 4.136186460E-04 2.430806102E-03 2.274773102E-03 1.330173687E-06 3.080913031E-06
6 7.300091118E-05 9.480225527E-04 1.021409246E-03 2.401705957E-07 5.383565640E-07
7 2.201721153E-05 5.292072132E-04 4.981820184E-04 8.644828890E-08 1.483569605E-07
8 1.008432184E-05 4.673144797E-04 3.043147925E-04 5.408659533E-08 5.345889026E-08
9 5.426331572E-06 3.754872943E-04 2.324866389E-04 3.036270917E-08 2.750706860E-08
10 1.461025299E-06 1.577785411E-04 1.385486172E-04 5.736148325E-09 9.845134948E-09
11 4.502077155E-07 7.743268735E-05 7.111584885E-05 1.477261672E-09 3.324033660E-09
Perturbation no: 1 converged in 11 steps.

The response parameters are written to the file RESP.
--- Stop Module: mclr at Wed Aug 12 21:31:24 2026 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/kalpa/CALC/molecules/Nitromethane/4-0-3/augDZ/12-10/sp2/nac_molcas
--- Module mclr spent 7 seconds ---

*** symbolic link created: INPORB -> MOLCAS.RasOrb
--- Start Module: alaska at Wed Aug 12 21:31:24 2026 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

&ALASKA

only a single process is used
available to each process: 16 GB of memory, 1 thread?
pid: 64277
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

Threshold for contributions to the gradient: 1.000E-07

********************************************
* Symmetry Adapted Cartesian Displacements *
********************************************

Irreducible representation : a
Basis function(s) of irrep: x, y, xy, Rz, z, xz, Ry, yz, Rx, I

Basis Label Type Center Phase
1 C1 x 1 1
2 C1 y 1 1
3 C1 z 1 1
4 H2 x 2 1
5 H2 y 2 1
6 H2 z 2 1
7 H3 x 3 1
8 H3 y 3 1
9 H3 z 3 1
10 H4 x 4 1
11 H4 y 4 1
12 H4 z 4 1
13 N5 x 5 1
14 N5 y 5 1
15 N5 z 5 1
16 O6 x 6 1
17 O6 y 6 1
18 O6 z 6 1
19 O7 x 7 1
20 O7 y 7 1
21 O7 z 7 1

No automatic utilization of translational and rotational invariance of the energy is employed.

Skipping Nuclear Charge Contribution
Conventional ERI gradients!

*****************************************************
* *
* CI derivative coupling *
* *
*****************************************************

Irreducible representation: a
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
C1 5.15504312209683E-03 1.23535955911597E-03 4.12702205048784E-03
H2 -1.08063194524070E-03 -6.21914614884110E-04 1.18571396394796E-03
H3 -1.15404100338440E-03 -2.00171406705432E-04 6.90335435680371E-04
H4 6.05876028278197E-04 1.42949769824547E-03 -1.69370686142523E-03
N5 2.81746685419646E-03 2.04118340730850E-03 3.49684341873716E-03
O6 -9.99174783360673E-03 -1.16693385364324E-02 -1.69195389950502E-02
O7 3.64803477765931E-03 7.78538389335170E-03 9.11333098762025E-03
------------------------------------------------------------------------------------------

******************************************************
* *
* CSF derivative coupling *
* *
******************************************************

Irreducible representation: a
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
C1 -2.89436696149536E-03 -8.66819551004719E-06 -2.29142888878015E-03
H2 -1.24732245255029E-03 4.02434169128932E-04 9.89182543365324E-04
H3 -1.71426291413312E-04 -2.57211951489033E-04 1.82357745304436E-04
H4 -5.76413732390439E-04 8.49223835554704E-04 -1.15485006222583E-03
N5 -3.57673179844907E-04 -3.05637763340822E-03 -3.14724831208567E-03
O6 3.87531152265326E-03 3.07878117092022E-03 3.56837700539217E-03
O7 2.50454556002351E-03 6.78950968085714E-04 3.94607682235937E-03
------------------------------------------------------------------------------------------

Energy difference: -1.410333E-01

*******************************************************
* *
* Total derivative coupling *
* *
*******************************************************

Irreducible representation: a
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
C1 -3.94463255252813E-02 -8.76801517800760E-03 -3.15541790556310E-02
H2 6.41492462271280E-03 4.81213486319616E-03 -7.41815113982983E-03
H3 8.01132949501331E-03 1.16210827343580E-03 -4.71248244176239E-03
H4 -4.87239243826941E-03 -9.28666434146650E-03 1.08544196086035E-02
N5 -2.03349903952905E-02 -1.75294381991325E-02 -2.79417015723987E-02
O6 7.47220424119261E-02 8.58205097167278E-02 1.23536779522631E-01
O7 -2.33619337058212E-02 -5.45235027714686E-02 -6.06722180682696E-02
------------------------------------------------------------------------------------------

norm: 0.1999
--- Stop Module: alaska at Wed Aug 12 21:31:27 2026 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/kalpa/CALC/molecules/Nitromethane/4-0-3/augDZ/12-10/sp2/nac_molcas
--- Module alaska spent 2 seconds ---

.##################.
.# Happy landing! #.
.##################.

Timing: Wall=42.36 User=34.92 System=5.72

Could you please let me know which is the value of nonadiabatic coupling in this file.

From my observation I think "norm: 0.1999" is the value, but I am not sure. Could you please verify it and let me know.

Also please let me know the unit of nac strength. ( In a google search it is showing 1/angstrom)

Molcas Forum

Announcement

#1 2018-10-05 14:13:13

[SOLVED] Calculation of the nonadiabatic coupling vector

#2 2018-10-05 16:42:19

Re: [SOLVED] Calculation of the nonadiabatic coupling vector

#3 2018-10-05 18:53:22

Re: [SOLVED] Calculation of the nonadiabatic coupling vector

#4 2018-10-06 07:37:43

Re: [SOLVED] Calculation of the nonadiabatic coupling vector

#5 2018-10-06 09:48:47

Re: [SOLVED] Calculation of the nonadiabatic coupling vector

#6 2021-06-01 03:15:33

Re: [SOLVED] Calculation of the nonadiabatic coupling vector

#7 2021-06-01 10:24:45

Re: [SOLVED] Calculation of the nonadiabatic coupling vector

#8 Yesterday 17:14:13

Re: [SOLVED] Calculation of the nonadiabatic coupling vector

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