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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 25 16:15:51 2020
Host name : nazare092.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
2 2 2 2 2 2 2 2
1 1 1 1 1 1 1 1
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.75000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 24.017718 0.000000 1.000000 0.000000
IC 24.017718 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 21041.92 MHz ( 0.701883 cm-1)
@ Nuclear repulsion energy : 14.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.55 seconds
Total CPU time used in HERMIT: 2.76 seconds
Total wall time used in HERMIT: 0.70 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 2 2 2 2 2 2 2 2
NCCEXCI for triplet: 1 1 1 1 1 1 1 1
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.668002 -1.105505 -0.551277
Huckel EHT eigenvalues for symmetry : 2
-0.557398
Huckel EHT eigenvalues for symmetry : 3
-0.557398
Huckel EHT eigenvalues for symmetry : 5
-15.668055 -0.894753 -0.390008
Huckel EHT eigenvalues for symmetry : 6
-0.460002
Huckel EHT eigenvalues for symmetry : 7
-0.460002
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 25 16:15:52 2020
Host name : nazare092.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.23 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -108.371214233 1.35D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008519
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.448244436 2.36D-01 -7.70D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012115
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.451483354 5.83D-02 -3.24D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011039
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.451860338 1.13D-02 -3.77D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010747
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.451877446 1.82D-03 -1.71D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010661
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.451877825 3.54D-04 -3.79D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010669
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.451877838 8.60D-05 -1.26D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010664
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.451877838 8.50D-06 -7.42D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010665
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.451877838 9.69D-07 -1.06D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.451877838276 9.69D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.82593279 -1.13262030 -0.51830673 0.26221184 0.42993201
0.80204377 1.14747004 1.16981628 1.46841189 2.40428761
2.45744670 2.92473130 2.98658355 3.20471645 3.75519171
6.64794904 6.98567216 7.01335603 7.10781562 8.60300207
8.65895865 8.88980332 8.96411727
2 B3u -0.43109236 0.38384941 0.81921570 1.34779591 2.44409638
2.60427793 3.06793132 3.14326165 6.82372871 7.08731424
8.57422955 8.70008076 8.70517414 9.12005096 10.78369532
25.82712546
3 B2u -0.43109236 0.38384941 0.81921570 1.34779591 2.44409638
2.60427793 3.06793132 3.14326165 6.82372871 7.08731424
8.57422955 8.70008076 8.70517414 9.12005096 10.78369532
25.82712546
4 B1g 0.80204377 2.45744670 2.92473130 6.98567216 7.10781562
8.65895865 8.88980332 10.57412310
5 B1u -15.82555480 -0.96003151 0.06955830 0.33764567 0.54865571
0.98543416 1.22416154 1.38269363 2.10757616 2.87941088
3.03564126 3.07545398 3.17626172 3.69707477 4.55206227
6.69943554 7.11183620 7.27882416 7.67238684 8.72188748
8.88710586 9.15259367
6 B2g -0.07585272 0.45064209 1.25959470 1.47864743 2.69297475
3.08503930 3.20165038 3.62406910 7.14312507 7.53651087
8.60289204 8.75249449 9.40359002 9.46674649 12.02169591
25.95684187
7 B3g -0.07585272 0.45064209 1.25959470 1.47864743 2.69297475
3.08503930 3.20165038 3.62406910 7.14312507 7.53651087
8.60289204 8.75249449 9.40359002 9.46674649 12.02169591
25.95684187
8 Au 0.98543416 2.87941088 3.07545398 7.11183620 7.27882416
8.88710586 9.15259367 10.92192103
E(LUMO) : -0.07585272 au (symmetry 7)
- E(HOMO) : -0.43109236 au (symmetry 2)
------------------------------------------
gap : 0.35523963 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.576 0.318
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.451877838276
@ Nuclear repulsion: 14.000000000000
@ Electronic energy: -122.451877838276
@ Final gradient norm: 0.000000968652
Date and time (Linux) : Sat Jan 25 16:15:52 2020
Host name : nazare092.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 25Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7086 -0.0047 0.0029 0.0906 -0.0212 -0.0000 -0.2355
2 N :s 0.0041 0.6693 0.1565 0.0794 -0.0584 -0.0000 -1.4546
3 N :s 0.0016 0.0065 0.0028 -0.7810 0.1674 -0.0000 2.0097
4 N :s -0.0060 -0.0012 -0.0013 -0.2641 0.1145 0.0000 -1.8406
5 N :s -0.0025 -0.0397 0.0650 3.2499 -0.4282 0.0000 -3.5665
6 N :pz -0.0078 -0.0674 0.6492 -0.0745 -0.2612 -0.0000 -0.0566
7 N :pz 0.0043 0.0015 -0.0090 0.1275 0.9109 -0.0000 -0.3127
8 N :pz 0.0048 -0.0058 -0.0022 -0.5751 -3.9317 0.0000 1.4105
9 N :pz 0.0018 0.0059 0.0012 0.2524 1.4566 -0.0000 -0.1549
10 N :dxx -0.0007 0.0018 0.0007 -0.0288 0.0021 0.0825 0.0642
11 N :dyy -0.0007 0.0018 0.0007 -0.0288 0.0021 -0.0825 0.0642
12 N :dzz -0.0008 0.0022 -0.0010 -0.0327 0.0177 0.0000 0.0790
13 N :dxx 0.0021 -0.0053 0.0016 -0.0598 0.0278 -0.3723 0.1703
14 N :dyy 0.0021 -0.0053 0.0016 -0.0598 0.0278 0.3723 0.1703
15 N :dzz 0.0027 0.0000 -0.0069 -0.0449 -0.0324 -0.0000 0.1072
16 N :dxx 0.0005 -0.0011 -0.0004 -0.5745 0.1202 0.3761 1.2067
17 N :dyy 0.0005 -0.0011 -0.0004 -0.5745 0.1202 -0.3761 1.2067
18 N :dzz 0.0004 0.0063 -0.0161 -0.5853 0.1616 -0.0000 1.2391
19 N :fxxz -0.0002 -0.0000 0.0002 0.0036 0.0247 0.0004 -0.0083
20 N :fyyz -0.0002 -0.0000 0.0002 0.0036 0.0247 -0.0004 -0.0083
21 N :fzzz -0.0002 -0.0001 0.0002 0.0037 0.0242 0.0000 -0.0084
22 N :fxxz -0.0002 0.0010 -0.0007 0.0613 0.4192 -0.0063 -0.1545
23 N :fyyz -0.0002 0.0010 -0.0007 0.0613 0.4192 0.0063 -0.1545
24 N :fzzz -0.0002 -0.0006 0.0013 0.0613 0.4218 0.0000 -0.1431
25 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0003 0.0349 0.0199
26 N :g500 -0.0004 0.0010 0.0000 -0.0167 0.0006 0.0000 0.0399
27 N :g500 -0.0004 0.0007 0.0003 -0.0173 0.0042 0.0349 0.0436
28 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0003 -0.0349 0.0199
29 N :g500 -0.0004 0.0007 0.0003 -0.0173 0.0042 -0.0349 0.0436
30 N :g500 -0.0002 0.0004 -0.0000 -0.0098 0.0069 0.0000 0.0250
Orbital 8 9 10 11 12 13
1 N :s -0.0524 0.0292 -0.0950 -0.0000 -0.0000 0.4007
2 N :s -0.1901 0.2193 -0.0943 -0.0000 -0.0000 0.9444
3 N :s 0.4699 -0.2477 1.3447 0.0000 0.0000 -4.9377
4 N :s 0.1187 0.3029 -2.2833 -0.0000 0.0000 7.5982
5 N :s -1.4620 0.1971 -0.5734 -0.0000 0.0000 2.9319
6 N :pz -0.0890 -0.8297 -0.4207 -0.0000 -0.0000 -0.2402
7 N :pz 0.7413 -2.4620 0.5709 0.0000 -0.0000 0.4468
8 N :pz -3.1838 9.9166 -2.2431 -0.0000 0.0000 -2.0815
9 N :pz 0.8695 -0.9786 0.2174 0.0000 -0.0000 0.1840
10 N :dxx 0.0534 0.0011 -0.0137 0.0016 0.1807 -0.1717
11 N :dyy 0.0534 0.0011 -0.0137 -0.0016 -0.1807 -0.1717
12 N :dzz -0.0545 -0.0298 0.1436 0.0000 0.0000 -0.1319
13 N :dxx -0.1086 -0.0657 0.4587 -0.0264 -1.2719 -0.2613
14 N :dyy -0.1086 -0.0657 0.4587 0.0264 1.2719 -0.2613
15 N :dzz 0.3092 0.1032 -0.6056 -0.0000 0.0000 -0.5659
16 N :dxx 0.6277 -0.1302 0.1881 -0.0294 0.2950 -1.3929
17 N :dyy 0.6277 -0.1302 0.1881 0.0294 -0.2950 -1.3929
18 N :dzz -0.1260 -0.1394 0.5607 0.0000 0.0000 -1.3022
19 N :fxxz 0.0158 -0.0604 0.0298 0.0390 -0.0021 0.0234
20 N :fyyz 0.0158 -0.0604 0.0298 -0.0390 0.0021 0.0234
21 N :fzzz 0.0206 -0.0591 0.0153 0.0000 0.0000 0.0147
22 N :fxxz 0.3482 -1.0999 0.2103 -0.3533 0.0271 0.2549
23 N :fyyz 0.3482 -1.0999 0.2103 0.3533 -0.0271 0.2549
24 N :fzzz 0.3212 -1.1362 0.4567 0.0000 -0.0000 0.3466
25 N :g500 0.0188 0.0012 -0.0104 0.0006 0.0869 -0.0571
26 N :g500 0.0377 0.0023 -0.0208 0.0000 0.0000 -0.1142
27 N :g500 -0.0045 -0.0064 0.0447 0.0055 0.0861 -0.0938
28 N :g500 0.0188 0.0012 -0.0104 -0.0006 -0.0869 -0.0571
29 N :g500 -0.0045 -0.0064 0.0447 -0.0055 -0.0861 -0.0938
30 N :g500 -0.0211 -0.0129 0.0581 0.0000 0.0000 -0.0397
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6246 -0.3893 -0.1531 -0.7893 -0.0481 -0.0000 0.2968
2 N :px 0.0080 0.8198 -0.0219 -2.3177 0.4144 -0.0000 -0.9092
3 N :px -0.0743 -3.5747 0.0913 9.5302 -1.7612 0.0000 3.9271
4 N :px 0.0720 1.2259 -0.0131 -0.8237 0.2094 -0.0000 -0.3452
5 N :dxz -0.0030 0.0145 -0.1388 0.0187 0.1722 -0.0000 0.3041
6 N :dxz -0.0001 -0.0665 0.5958 -0.0856 -1.0429 0.0000 -2.2128
7 N :dxz -0.0240 0.0505 -0.6715 0.1150 0.2757 0.0000 0.5340
8 N :fxxx 0.0008 0.0219 -0.0014 -0.0558 0.0217 0.0159 -0.0328
9 N :fxyy 0.0008 0.0219 -0.0014 -0.0558 0.0217 -0.0478 -0.0328
10 N :fxzz 0.0006 0.0216 0.0029 -0.0555 -0.0262 -0.0000 -0.0256
11 N :fxxx 0.0075 0.3838 -0.0080 -1.0632 0.1224 -0.1510 -0.5222
12 N :fxyy 0.0075 0.3838 -0.0080 -1.0632 0.1224 0.4529 -0.5222
13 N :fxzz 0.0111 0.3868 -0.0235 -1.0673 0.6244 -0.0000 -0.6622
14 N :g500 -0.0005 0.0062 -0.0579 0.0074 0.0820 0.0009 0.1495
15 N :g500 -0.0005 0.0062 -0.0579 0.0074 0.0820 -0.0026 0.1495
16 N :g500 -0.0008 0.0059 -0.0564 0.0086 0.0752 -0.0000 0.1442
Orbital 8 9 10 11
1 N :px 0.6596 0.2927 0.0000 -4.1681
2 N :px -1.9069 -0.2016 0.0000 0.6062
3 N :px 8.4459 0.1858 -0.0000 5.3477
4 N :px -0.7616 -0.0856 -0.0000 0.8338
5 N :dxz -0.1273 0.4030 0.0000 -0.0705
6 N :dxz 0.8943 -1.7018 -0.0000 0.2456
7 N :dxz -0.1781 0.1135 0.0000 -0.0184
8 N :fxxx -0.0710 -0.0012 -0.0014 0.1192
9 N :fxyy -0.0710 -0.0012 0.0043 0.1192
10 N :fxzz -0.0793 -0.0187 -0.0000 0.1880
11 N :fxxx -1.2453 -0.0331 -0.0013 -0.5165
12 N :fxyy -1.2453 -0.0331 0.0038 -0.5165
13 N :fxzz -1.1312 -0.0782 0.0000 -0.5376
14 N :g500 -0.0638 0.3386 -0.1441 -0.0110
15 N :g500 -0.0638 0.3386 0.4324 -0.0110
16 N :g500 -0.0543 -0.0279 0.0000 -0.0409
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6246 -0.3893 -0.1531 -0.7893 -0.0481 -0.0000 0.2968
2 N :py 0.0080 0.8198 -0.0219 -2.3177 0.4144 -0.0000 -0.9092
3 N :py -0.0743 -3.5747 0.0913 9.5302 -1.7612 0.0000 3.9271
4 N :py 0.0720 1.2259 -0.0131 -0.8237 0.2094 -0.0000 -0.3452
5 N :dyz -0.0030 0.0145 -0.1388 0.0187 0.1722 -0.0000 0.3041
6 N :dyz -0.0001 -0.0665 0.5958 -0.0856 -1.0429 0.0000 -2.2128
7 N :dyz -0.0240 0.0505 -0.6715 0.1150 0.2757 0.0000 0.5340
8 N :fxxy 0.0008 0.0219 -0.0014 -0.0558 0.0217 -0.0478 -0.0328
9 N :fyyy 0.0008 0.0219 -0.0014 -0.0558 0.0217 0.0159 -0.0328
10 N :fyzz 0.0006 0.0216 0.0029 -0.0555 -0.0262 -0.0000 -0.0256
11 N :fxxy 0.0075 0.3838 -0.0080 -1.0632 0.1224 0.4529 -0.5222
12 N :fyyy 0.0075 0.3838 -0.0080 -1.0632 0.1224 -0.1510 -0.5222
13 N :fyzz 0.0111 0.3868 -0.0235 -1.0673 0.6244 -0.0000 -0.6622
14 N :g500 -0.0005 0.0062 -0.0579 0.0074 0.0820 -0.0026 0.1495
15 N :g500 -0.0005 0.0062 -0.0579 0.0074 0.0820 0.0009 0.1495
16 N :g500 -0.0008 0.0059 -0.0564 0.0086 0.0752 0.0000 0.1442
Orbital 8 9 10 11
1 N :py 0.6596 0.2927 0.0000 -4.1681
2 N :py -1.9069 -0.2016 0.0000 0.6062
3 N :py 8.4459 0.1858 -0.0000 5.3477
4 N :py -0.7616 -0.0856 -0.0000 0.8338
5 N :dyz -0.1273 0.4030 0.0000 -0.0705
6 N :dyz 0.8943 -1.7018 -0.0000 0.2456
7 N :dyz -0.1781 0.1135 0.0000 -0.0184
8 N :fxxy -0.0710 -0.0012 0.0043 0.1192
9 N :fyyy -0.0710 -0.0012 -0.0014 0.1192
10 N :fyzz -0.0793 -0.0187 -0.0000 0.1880
11 N :fxxy -1.2453 -0.0331 0.0038 -0.5165
12 N :fyyy -1.2453 -0.0331 -0.0013 -0.5165
13 N :fyzz -1.1312 -0.0782 0.0000 -0.5376
14 N :g500 -0.0638 0.3386 0.4324 -0.0110
15 N :g500 -0.0638 0.3386 -0.1441 -0.0110
16 N :g500 -0.0543 -0.0279 0.0000 -0.0409
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1651 -0.0032 -0.3614 -0.0943 0.0000 0.1003 2.4004
2 N :dxy -0.7446 0.0529 2.5438 0.4505 -0.0000 -0.3979 -8.6930
3 N :dxy 0.7523 0.0588 -0.5899 -0.0459 0.0000 0.0038 0.7051
4 N :fxyz 0.0009 -0.0781 0.0042 0.0359 -0.0000 0.8208 -0.0319
5 N :fxyz -0.0126 0.7066 -0.0542 0.0238 0.0000 -0.3419 0.0273
6 N :g500 0.0698 -0.0013 -0.1738 -0.1236 0.2041 0.0472 0.8675
7 N :g500 0.0698 -0.0013 -0.1738 -0.1236 -0.2041 0.0472 0.8675
8 N :g500 0.0698 -0.0110 -0.1721 0.4113 0.0000 0.0123 0.8804
Orbital 8
1 N :dxy -2.4244
2 N :dxy 14.4335
3 N :dxy -0.7913
5 N :fxyz -0.0107
6 N :g500 -1.5932
7 N :g500 -1.5932
8 N :g500 -1.6076
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7085 -0.0028 0.0064 0.0684 -0.0698 -0.0000 0.1915
2 N :s 0.0037 0.7214 -0.2378 0.1404 -0.1044 -0.0000 1.1368
3 N :s 0.0017 0.0168 -0.0651 -0.5979 0.7733 0.0000 -1.7430
4 N :s -0.0057 0.0030 0.0360 -0.1495 1.5040 -0.0000 1.3999
5 N :s -0.0028 -0.0334 -0.1974 2.2161 -8.2410 0.0000 3.2429
6 N :pz -0.0076 0.1311 0.6936 -0.3945 -0.1971 -0.0000 0.5242
7 N :pz 0.0047 -0.0033 0.0851 0.3828 0.6255 0.0000 0.7218
8 N :pz 0.0032 -0.0040 -0.4077 -1.7584 -2.7719 -0.0000 -3.1429
9 N :pz 0.0019 -0.0102 0.5083 1.0646 3.3669 -0.0000 0.5419
10 N :dxx -0.0006 0.0023 -0.0026 -0.0184 0.0320 0.0798 -0.0467
11 N :dyy -0.0006 0.0023 -0.0026 -0.0184 0.0320 -0.0798 -0.0467
12 N :dzz -0.0008 0.0020 -0.0037 -0.0295 0.0145 0.0000 -0.0768
13 N :dxx 0.0020 -0.0023 -0.0116 -0.0621 0.0118 -0.3536 -0.1803
14 N :dyy 0.0020 -0.0023 -0.0116 -0.0621 0.0118 0.3536 -0.1803
15 N :dzz 0.0028 -0.0053 0.0109 -0.0047 0.1330 -0.0000 -0.0320
16 N :dxx 0.0005 0.0040 -0.0306 -0.4092 0.8669 0.4263 -1.0076
17 N :dyy 0.0005 0.0040 -0.0306 -0.4092 0.8669 -0.4263 -1.0076
18 N :dzz 0.0007 0.0012 -0.0364 -0.5611 0.6704 -0.0000 -1.4792
19 N :fxxz -0.0002 0.0000 0.0032 0.0133 0.0175 -0.0013 0.0252
20 N :fyyz -0.0002 0.0000 0.0032 0.0133 0.0175 0.0013 0.0252
21 N :fzzz -0.0002 0.0001 0.0021 0.0102 0.0133 -0.0000 0.0181
22 N :fxxz -0.0000 -0.0001 0.0437 0.1813 0.2775 0.0093 0.3494
23 N :fyyz -0.0000 -0.0001 0.0437 0.1813 0.2775 -0.0093 0.3494
24 N :fzzz -0.0001 0.0003 0.0446 0.1997 0.2987 0.0000 0.3888
25 N :g500 -0.0002 0.0005 -0.0004 -0.0051 0.0106 0.0329 -0.0145
26 N :g500 -0.0004 0.0010 -0.0009 -0.0102 0.0213 0.0000 -0.0290
27 N :g500 -0.0005 0.0011 -0.0015 -0.0132 0.0170 0.0327 -0.0368
28 N :g500 -0.0002 0.0005 -0.0004 -0.0051 0.0106 -0.0329 -0.0145
29 N :g500 -0.0005 0.0011 -0.0015 -0.0132 0.0170 -0.0327 -0.0368
30 N :g500 -0.0003 0.0005 -0.0014 -0.0095 0.0028 0.0000 -0.0251
Orbital 8 9 10 11 12
1 N :s 0.1375 0.0520 0.0000 0.3356 0.0000
2 N :s 0.8192 0.3110 0.0000 0.7466 0.0000
3 N :s -1.3811 -1.0535 -0.0000 -4.5092 -0.0000
4 N :s -0.5186 1.0903 0.0000 6.6646 -0.0000
5 N :s 8.6225 0.6158 -0.0000 3.2745 -0.0000
6 N :pz -0.3808 -0.3254 0.0000 -0.3628 0.0000
7 N :pz -0.8047 -3.8005 -0.0000 0.6710 -0.0000
8 N :pz 3.5397 15.2999 0.0000 -3.2398 -0.0000
9 N :pz -2.9999 -0.1029 0.0000 0.3162 -0.0000
10 N :dxx -0.0699 0.0028 -0.0982 -0.1248 -0.1326
11 N :dyy -0.0699 0.0028 0.0982 -0.1248 0.1326
12 N :dzz 0.0031 -0.0676 -0.0000 -0.1578 -0.0000
13 N :dxx 0.0080 -0.1801 0.7066 -0.4383 0.9805
14 N :dyy 0.0080 -0.1801 -0.7066 -0.4383 -0.9805
15 N :dzz -0.2976 0.1102 0.0000 -0.1386 0.0000
16 N :dxx -1.5032 -0.3404 -0.1524 -1.2766 -0.3203
17 N :dyy -1.5032 -0.3404 0.1524 -1.2766 0.3203
18 N :dzz -0.3954 -1.8539 0.0000 -1.5314 0.0000
19 N :fxxz -0.0256 -0.0822 0.0280 0.0378 -0.0205
20 N :fyyz -0.0256 -0.0822 -0.0280 0.0378 0.0205
21 N :fzzz -0.0164 -0.0682 -0.0000 0.0329 0.0000
22 N :fxxz -0.3719 -1.5536 -0.3140 0.5063 0.2422
23 N :fyyz -0.3719 -1.5536 0.3140 0.5063 -0.2422
24 N :fzzz -0.4130 -1.6620 -0.0000 0.5515 0.0000
25 N :g500 -0.0224 -0.0009 -0.0465 -0.0393 -0.0632
26 N :g500 -0.0449 -0.0017 -0.0000 -0.0787 -0.0000
27 N :g500 -0.0280 -0.0273 -0.0518 -0.0926 -0.0586
28 N :g500 -0.0224 -0.0009 0.0465 -0.0393 0.0632
29 N :g500 -0.0280 -0.0273 0.0518 -0.0926 0.0586
30 N :g500 0.0008 -0.0228 -0.0000 -0.0548 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6780 -0.3899 -0.2182 -0.7237 0.0000 0.1224 -0.7477
2 N :px 0.0414 0.9114 -0.6796 -2.5474 -0.0000 -0.0110 2.4774
3 N :px -0.2127 -3.9394 2.8519 10.3705 0.0000 0.0510 -10.6882
4 N :px 0.1869 1.7718 -0.8788 -1.0576 0.0000 0.2209 1.1497
5 N :dxz 0.0003 -0.0020 0.1468 -0.0500 -0.0000 -0.2316 -0.0215
6 N :dxz 0.0041 0.0228 -0.6321 0.2383 0.0000 1.9196 0.1877
7 N :dxz 0.0117 -0.0106 1.1049 -0.3747 -0.0000 -0.7252 -0.0127
8 N :fxxx 0.0015 0.0234 -0.0163 -0.0594 0.0153 -0.0053 0.0854
9 N :fxyy 0.0015 0.0234 -0.0163 -0.0594 -0.0459 -0.0053 0.0854
10 N :fxzz 0.0012 0.0230 -0.0162 -0.0573 -0.0000 0.0070 0.0866
11 N :fxxx 0.0232 0.4193 -0.3121 -1.1463 -0.1531 0.0013 1.4989
12 N :fxyy 0.0232 0.4193 -0.3121 -1.1463 0.4593 0.0013 1.4989
13 N :fxzz 0.0211 0.4194 -0.2960 -1.1638 -0.0000 -0.1780 1.4642
14 N :g500 -0.0000 -0.0013 0.0555 -0.0200 -0.0006 -0.1030 -0.0118
15 N :g500 -0.0000 -0.0013 0.0555 -0.0200 0.0019 -0.1030 -0.0118
16 N :g500 0.0001 -0.0010 0.0571 -0.0218 -0.0000 -0.1154 -0.0074
Orbital 8 9 10
1 N :px 0.0424 -0.0000 0.5112
2 N :px 0.6691 0.0000 -0.0935
3 N :px -2.5908 0.0000 -0.7482
4 N :px -0.1074 -0.0000 -0.1681
5 N :dxz 0.1089 0.0000 0.3903
6 N :dxz -0.8501 -0.0000 -1.7893
7 N :dxz 0.9806 0.0000 0.3103
8 N :fxxx 0.0029 0.0035 0.0301
9 N :fxyy 0.0029 -0.0105 0.0301
10 N :fxzz 0.0541 0.0000 -0.1401
11 N :fxxx 0.4444 0.0001 0.0740
12 N :fxyy 0.4444 -0.0003 0.0740
13 N :fxzz -0.3055 -0.0000 0.0260
14 N :g500 0.0524 -0.1445 0.0267
15 N :g500 0.0524 0.4335 0.0267
16 N :g500 0.0297 0.0000 0.3930
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6780 -0.3899 -0.2182 -0.7237 0.0000 0.1224 -0.7477
2 N :py 0.0414 0.9114 -0.6796 -2.5474 -0.0000 -0.0110 2.4774
3 N :py -0.2127 -3.9394 2.8519 10.3705 0.0000 0.0510 -10.6882
4 N :py 0.1869 1.7718 -0.8788 -1.0576 0.0000 0.2209 1.1497
5 N :dyz 0.0003 -0.0020 0.1468 -0.0500 -0.0000 -0.2316 -0.0215
6 N :dyz 0.0041 0.0228 -0.6321 0.2383 0.0000 1.9196 0.1877
7 N :dyz 0.0117 -0.0106 1.1049 -0.3747 -0.0000 -0.7252 -0.0127
8 N :fxxy 0.0015 0.0234 -0.0163 -0.0594 -0.0459 -0.0053 0.0854
9 N :fyyy 0.0015 0.0234 -0.0163 -0.0594 0.0153 -0.0053 0.0854
10 N :fyzz 0.0012 0.0230 -0.0162 -0.0573 -0.0000 0.0070 0.0866
11 N :fxxy 0.0232 0.4193 -0.3121 -1.1463 0.4593 0.0013 1.4989
12 N :fyyy 0.0232 0.4193 -0.3121 -1.1463 -0.1531 0.0013 1.4989
13 N :fyzz 0.0211 0.4194 -0.2960 -1.1638 -0.0000 -0.1780 1.4642
14 N :g500 -0.0000 -0.0013 0.0555 -0.0200 0.0019 -0.1030 -0.0118
15 N :g500 -0.0000 -0.0013 0.0555 -0.0200 -0.0006 -0.1030 -0.0118
16 N :g500 0.0001 -0.0010 0.0571 -0.0218 -0.0000 -0.1154 -0.0074
Orbital 8 9 10
1 N :py 0.0424 -0.0000 0.5112
2 N :py 0.6691 0.0000 -0.0935
3 N :py -2.5908 0.0000 -0.7482
4 N :py -0.1074 -0.0000 -0.1681
5 N :dyz 0.1089 0.0000 0.3903
6 N :dyz -0.8501 -0.0000 -1.7893
7 N :dyz 0.9806 0.0000 0.3103
8 N :fxxy 0.0029 -0.0105 0.0301
9 N :fyyy 0.0029 0.0035 0.0301
10 N :fyzz 0.0541 -0.0000 -0.1401
11 N :fxxy 0.4444 -0.0003 0.0740
12 N :fyyy 0.4444 0.0001 0.0740
13 N :fyzz -0.3055 -0.0000 0.0260
14 N :g500 0.0524 0.4335 0.0267
15 N :g500 0.0524 -0.1445 0.0267
16 N :g500 0.0297 0.0000 0.3930
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1597 0.1965 -0.2651 0.0000 0.0366 0.7592 1.9127
2 N :dxy -0.7072 -1.4131 1.9609 -0.0000 -0.2151 -2.6116 -6.1246
3 N :dxy 0.8527 0.3049 -0.6405 0.0000 0.0494 0.1997 0.6621
4 N :fxyz -0.0026 -0.0560 -0.0409 -0.0000 -0.0816 -0.7900 0.2931
5 N :fxyz 0.0185 0.6281 0.4843 0.0000 -0.0169 0.4062 -0.1828
6 N :g500 0.0657 0.0929 -0.1263 0.2041 -0.0558 0.2680 0.5807
7 N :g500 0.0657 0.0929 -0.1263 -0.2041 -0.0558 0.2680 0.5807
8 N :g500 0.0655 0.1037 -0.1171 0.0000 0.4851 0.2028 0.6074
Orbital 8
1 N :dxy -2.9100
2 N :dxy 16.2907
3 N :dxy -1.0557
4 N :fxyz -0.0358
5 N :fxyz 0.0457
6 N :g500 -1.7776
7 N :g500 -1.7776
8 N :g500 -1.7724
Total CPU time used in SIRIUS : 0.60 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Sat Jan 25 16:15:52 2020
Host name : nazare092.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8259
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.8256
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -109.2402625999824295
Iter. 1: Coupled cluster CC2 energy : -109.2327018535970922
Iter. 2: Coupled cluster CC2 energy : -109.3040870847624149
Iter. 3: Coupled cluster CC2 energy : -109.3343881276951919
Iter. 4: Coupled cluster CC2 energy : -109.3362245874347707
Iter. 5: Coupled cluster CC2 energy : -109.3368351838627177
Iter. 6: Coupled cluster CC2 energy : -109.3367095763375119
Iter. 7: Coupled cluster CC2 energy : -109.3367200937705661
Iter. 8: Coupled cluster CC2 energy : -109.3367362625615442
Iter. 9: Coupled cluster CC2 energy : -109.3367325459594923
Iter. 10: Coupled cluster CC2 energy : -109.3367334210710027
Iter. 11: Coupled cluster CC2 energy : -109.3367327771565272
Iter. 12: Coupled cluster CC2 energy : -109.3367328487057080
Iter. 13: Coupled cluster CC2 energy : -109.3367328331292896
Iter. 14: Coupled cluster CC2 energy : -109.3367328435144543
Iter. 15: Coupled cluster CC2 energy : -109.3367328440956214
CC2 energy converged to within 0.10D-07 is -109.336732844096
Final 2-norm of the CC vector function: 1.83315794D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4518778383
Total MP2 energy: -109.2402626000
Total CC2 energy: -109.3367328441
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 2 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5316396514 14.4666508146
2 0.5503076276 14.9746322871
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.805093192728123
@@ 1 2 -108.786425216540607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.4915 %
Double Excitation Contribution : 28.5085 %
||T1||/||T2|| : 1.5836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.276861 |
| 5 5 | 1 1 | 85 | | -0.740090 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | 14862 | -0.122004 |
| 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | -0.129088 |
| 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | -0.138929 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.233050 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | -0.138928 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.233054 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.178655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9138
Printed all single excitations greater than 0.169105
Printed all double excitations greater than 0.106787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6281 %
Double Excitation Contribution : 12.3719 %
||T1||/||T2|| : 2.6614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.842864 |
| 5 5 | 1 1 | 85 | | -0.307964 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 30 29 | 14919 | 0.101947 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 16081 | 0.099411 |
| 7 5 3 1 | 1 2 1 2 | 73 30 | 17113 | 0.099413 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.097563 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | -0.101622 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | -0.101622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.187220
Printed all double excitations greater than 0.070348
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4929051198 13.4126305949
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.843827724261729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8609 %
Double Excitation Contribution (+/-): 2.3555 % / 4.7837 %
||T1||/||T2|| : 3.6066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.321640 |
| 5 5 | 1 1 | 85 | | 0.887535 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 57 1 | (+) 16052 | 0.054807 |
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.079972 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.079625 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.102577 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | (+) 17084 | 0.054807 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.079972 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.079625 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.102577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192729
Printed all double excitations greater than 0.053438
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 2 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4455370386 12.1236795363
2 0.5947243329 16.1832723225
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.891195805525513
@@ 2 2 -108.742008511159455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.4231 %
Double Excitation Contribution : 32.5769 %
||T1||/||T2|| : 1.4386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.222217 |
| 6 5 | 1 1 | 66 | | -0.767032 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 1 2 1 | 29 1 | 13475 | -0.114554 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.264120 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | -0.208345 |
| 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | -0.161453 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | -0.158984 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.314743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.164223
Printed all double excitations greater than 0.114152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4007 %
Double Excitation Contribution : 7.5993 %
||T1||/||T2|| : 3.4870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.956789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.069502 |
| 6 5 1 1 | 6 19 1 2 | 6 47 | 17270 | -0.080892 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.124796 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.117106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192251
Printed all double excitations greater than 0.055134
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4135929439 11.2544365022
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.923139900222949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4593 %
Double Excitation Contribution (+/-): 2.1480 % / 6.3928 %
||T1||/||T2|| : 3.2724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.932017 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 1 2 1 | 29 1 | (-) 13475 | -0.066406 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.103095 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.127127 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | (-) 13503 | -0.063976 |
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | -0.079021 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (+) 13519 | 0.062036 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.090579 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.108165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191269
Printed all double excitations greater than 0.058449
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 2 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4455381002 12.1237084238
2 0.5947250767 16.1832925601
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.891194743930953
@@ 3 2 -108.742007767442487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.4231 %
Double Excitation Contribution : 32.5769 %
||T1||/||T2|| : 1.4386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.222216 |
| 7 5 | 1 1 | 66 | | -0.767033 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 13 1 2 1 | 29 1 | 13475 | -0.114551 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.314750 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | -0.158984 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | -0.161453 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | -0.208346 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.264108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.164223
Printed all double excitations greater than 0.114152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4012 %
Double Excitation Contribution : 7.5988 %
||T1||/||T2|| : 3.4871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.956789 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.069503 |
| 7 6 1 2 | 13 2 1 1 | 13 58 | 18190 | -0.080888 |
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.117101 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.124789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192251
Printed all double excitations greater than 0.055132
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4135929439 11.2544365022
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.923139900222964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4593 %
Double Excitation Contribution (+/-): 2.1480 % / 6.3928 %
||T1||/||T2|| : 3.2724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.932017 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 13 1 2 1 | 29 1 | (-) 13475 | -0.066406 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.108165 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.090579 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | -0.079021 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.063976 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.127127 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.103095 |
| 6 6 3 1 | 9 8 1 2 | 41 24 | (+) 24320 | -0.062036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191269
Printed all double excitations greater than 0.058449
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 2 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5961676576 16.2225471853
2 0.6048151380 16.4578570962
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.740565186465574
@@ 4 2 -108.731917706092574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.7810 %
Double Excitation Contribution : 59.2190 %
||T1||/||T2|| : 0.8298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.434358 |
| 3 2 | 1 1 | 17 | | 0.434424 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.391735 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.339355 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.339313 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.391689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.127720
Printed all double excitations greater than 0.153908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.8547 %
Double Excitation Contribution : 59.1453 %
||T1||/||T2|| : 0.8311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.434845 |
| 3 2 | 1 1 | 17 | | -0.434836 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.366789 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.366789 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.366793 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.366791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.127835
Printed all double excitations greater than 0.153812
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6038132642 16.4305947240
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.732919579865751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5040 %
Double Excitation Contribution (+/-): 1.1281 % / 26.3679 %
||T1||/||T2|| : 1.6239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.579764 |
| 3 2 | 1 1 | 17 | | 0.579039 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.279662 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.203889 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.204216 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.279916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.170299
Printed all double excitations greater than 0.104873
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 2 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 73
2 3.68289738D-01 7.28281234D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36828974
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00728281
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67947473D-01 8.59467076D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36794747
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00859467
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67841197D-01 8.80962072D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36784120
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00880962
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67584181D-01 8.87106506D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36758418
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00887107
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67506728D-01 8.95416816D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36750673
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00895417
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67271522D-01 8.91303719D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36727152
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00891304
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67461429D-01 8.62649011D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36746143
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00862649
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67547889D-01 8.59322831D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36754789
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00859323
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67458028D-01 8.58308305D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36745803
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00858308
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67579138D-01 8.56542161D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36757914
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00856542
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67676156D-01 8.60015490D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36767616
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00860015
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67883618D-01 8.63176144D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36788362
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00863176
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67953255D-01 8.64403498D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36795325
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00864403
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.68050904D-01 8.66129578D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36805090
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00866130
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.68027402D-01 8.66041397D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36802740
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00866041
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.68020078D-01 8.65865918D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36802008
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00865866
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67870643D-01 8.65947051D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36787064
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00865947
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67879787D-01 8.65906378D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36787979
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00865906
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67968941D-01 8.67435069D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36796894
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00867435
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67994737D-01 8.67786048D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36799474
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00867786
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67948088D-01 8.67298425D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36794809
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00867298
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67947003D-01 8.67290555D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36794700
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00867291
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67928269D-01 8.67068239D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36792827
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00867068
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67920686D-01 8.66886094D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36792069
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00866886
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67916330D-01 8.66821146D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36791633
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00866821
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67914065D-01 8.66789264D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36791406
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00866789
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67914625D-01 8.66783869D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36791462
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00866784
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67916909D-01 8.66791368D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36791691
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00866791
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67920062D-01 8.66825251D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36792006
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00866825
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67920831D-01 8.66842421D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36792083
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00866842
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67921658D-01 8.66892255D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36792166
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00866892
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67921874D-01 8.66896161D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36792187
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00866896
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.67921451D-01 8.66901695D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33533209
2 0.36792145
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00866902
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Sat Jan 25 16:16:35 2020
Host name : nazare092.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 2 minutes 47 seconds
Total wall time used in DALTON: 43.77 seconds
QTRACE dump of internal trace stack
========================
level module
========================
6 CCEQ_SOL
5 CC_EXCI
4 CC_DRV
3 CC
2 DALTON
1 DALTON main
========================
Reference in New Issue Copy Permalink