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BSE-PES/Data/diatomics/CO/QZ/co_co-32.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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) : Sun Jan 26 08:40:48 2020
Host name : nazare088.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
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
.MAX IT
100
*CCEXCI
.NCCEXCI
1 1 1 1
1 1 1 1
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 3.200
*******************************************************************
*********** 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: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 1.37167768 Isotope 1
6 : 0.00000000 0.00000000 -1.82832232 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8283223221
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3716776779
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 19.660124 0.000000 1.000000 0.000000
IC 19.660124 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 25705.79 MHz ( 0.857453 cm-1)
@ Nuclear repulsion energy : 15.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C s 5
6 C pz 8
7 C pz 11
8 C pz 14
9 C pz 17
10 C dxx 18
11 C dyy 21
12 C dzz 23
13 C dxx 24
14 C dyy 27
15 C dzz 29
16 C dxx 30
17 C dyy 33
18 C dzz 35
19 C fxxz 38
20 C fyyz 43
21 C fzzz 45
22 C fxxz 48
23 C fyyz 53
24 C fzzz 55
25 C g500 56
26 C g500 59
27 C g500 61
28 C g500 66
29 C g500 68
30 C g500 70
31 O s 71
32 O s 72
33 O s 73
34 O s 74
35 O s 75
36 O pz 78
37 O pz 81
38 O pz 84
39 O pz 87
40 O dxx 88
41 O dyy 91
42 O dzz 93
43 O dxx 94
44 O dyy 97
45 O dzz 99
46 O dxx 100
47 O dyy 103
48 O dzz 105
49 O fxxz 108
50 O fyyz 113
51 O fzzz 115
52 O fxxz 118
53 O fyyz 123
54 O fzzz 125
55 O g500 126
56 O g500 129
57 O g500 131
58 O g500 136
59 O g500 138
60 O g500 140
Symmetry B1 ( 2)
61 C px 6
62 C px 9
63 C px 12
64 C px 15
65 C dxz 20
66 C dxz 26
67 C dxz 32
68 C fxxx 36
69 C fxyy 39
70 C fxzz 41
71 C fxxx 46
72 C fxyy 49
73 C fxzz 51
74 C g500 58
75 C g500 63
76 C g500 65
77 O px 76
78 O px 79
79 O px 82
80 O px 85
81 O dxz 90
82 O dxz 96
83 O dxz 102
84 O fxxx 106
85 O fxyy 109
86 O fxzz 111
87 O fxxx 116
88 O fxyy 119
89 O fxzz 121
90 O g500 128
91 O g500 133
92 O g500 135
Symmetry B2 ( 3)
93 C py 7
94 C py 10
95 C py 13
96 C py 16
97 C dyz 22
98 C dyz 28
99 C dyz 34
100 C fxxy 37
101 C fyyy 42
102 C fyzz 44
103 C fxxy 47
104 C fyyy 52
105 C fyzz 54
106 C g500 60
107 C g500 67
108 C g500 69
109 O py 77
110 O py 80
111 O py 83
112 O py 86
113 O dyz 92
114 O dyz 98
115 O dyz 104
116 O fxxy 107
117 O fyyy 112
118 O fyzz 114
119 O fxxy 117
120 O fyyy 122
121 O fyzz 124
122 O g500 130
123 O g500 137
124 O g500 139
Symmetry A2 ( 4)
125 C dxy 19
126 C dxy 25
127 C dxy 31
128 C fxyz 40
129 C fxyz 50
130 C g500 57
131 C g500 62
132 C g500 64
133 O dxy 89
134 O dxy 95
135 O dxy 101
136 O fxyz 110
137 O fxyz 120
138 O g500 127
139 O g500 132
140 O g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
--------------------------------------
au Debye C m (/(10**-30)
z 0.00348749 0.00886432 0.02956818
Time used in DERHAM is 0.20 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673136 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 5.12 seconds
Total CPU time used in HERMIT: 5.64 seconds
Total wall time used in HERMIT: 2.46 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 1 1 1 1
NCCEXCI for triplet: 1 1 1 1
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.681556 -11.339278 -1.364752 -0.801429 -0.534389
-0.283495
Huckel EWMO eigenvalues for symmetry : 2
-0.645071 -0.378029
Huckel EWMO eigenvalues for symmetry : 3
-0.645071 -0.378029
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sun Jan 26 08:40:51 2020
Host name : nazare088.cluster
Title lines from ".mol" input file:
CO/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 EWMO " 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 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 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
-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 1.02 seconds
WALL time used in FORMSUP is 0.65 seconds
@ 1 -112.198149132 2.29D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.993008
@ MULPOP C 1.08; O -1.08;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.039521493 2.96D+00 1.59D-01 5 1 1 0
Virial theorem: -V/T = 2.025856
@ MULPOP C -0.52; O 0.52;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.460025418 4.03D-01 -4.21D-01 5 1 1 0
Virial theorem: -V/T = 2.011390
@ MULPOP C 0.28; O -0.28;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.473564614 1.08D-01 -1.35D-02 5 1 1 0
Virial theorem: -V/T = 2.008587
@ MULPOP C 0.45; O -0.45;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.476313500 8.02D-02 -2.75D-03 5 1 1 0
Virial theorem: -V/T = 2.008549
@ MULPOP C 0.46; O -0.46;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -112.479804659 3.78D-02 -3.49D-03 5 1 1 0
Virial theorem: -V/T = 2.008456
@ MULPOP C 0.45; O -0.45;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.480940996 9.31D-03 -1.14D-03 5 1 1 0
Virial theorem: -V/T = 2.007990
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 8 -112.480989222 2.53D-03 -4.82D-05 5 1 1 0
Virial theorem: -V/T = 2.007933
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 9 -112.480990040 4.97D-04 -8.18D-07 5 1 1 0
Virial theorem: -V/T = 2.007909
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 10 -112.480990071 1.54D-04 -3.05D-08 5 1 1 0
Virial theorem: -V/T = 2.007904
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 11 -112.480990073 4.84D-05 -2.42D-09 5 1 1 0
Virial theorem: -V/T = 2.007904
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 12 -112.480990073 1.36D-05 -2.05D-10 5 1 1 0
Virial theorem: -V/T = 2.007904
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 13 -112.480990073 9.92D-07 -1.98D-11 5 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -112.480990073276 9.92D-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 : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.63178003 -11.53290223 -1.24505131 -0.80994362 -0.50669011
0.14974361 0.18209137 0.30136892 0.47660514 0.54105783
0.70850790 0.77834798 0.84653415 1.16210339 1.27658662
1.57084562 1.67496458 1.86382127 1.92698106 1.95256698
2.04260451 2.24731002 2.42021904 3.28043308 3.51185005
2 B1 -0.48216095 -0.01628090 0.27312769 0.56386988 0.67017531
0.95024245 1.46226514 1.74109533 1.96561540 2.22933931
2.24516758 2.39455902 3.34915441 3.67927771 3.90372167
4.15976843 4.52371064 4.94975398 5.73493675 5.97491089
6.12853011
3 B2 -0.48216095 -0.01628090 0.27312769 0.56386988 0.67017531
0.95024245 1.46226514 1.74109533 1.96561540 2.22933931
2.24516758 2.39455902 3.34915441 3.67927771 3.90372167
4.15976843 4.52371064 4.94975398 5.73493675 5.97491089
6.12853011
4 A2 0.54105908 1.27658750 1.67496583 1.92697921 3.51185186
3.74700262 4.19010839 4.96681834 5.17783335 6.17815143
7.31369779 9.37557755 9.42074422 11.57492727 12.16717319
21.37497378
E(LUMO) : -0.01628090 au (symmetry 2)
- E(HOMO) : -0.48216095 au (symmetry 2)
------------------------------------------
gap : 0.46588005 au
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
Largest off-diagonal Fock matrix element is 9.20D-01
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.462 1.153
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.480990073276
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -127.480990073276
@ Final gradient norm: 0.000000991667
Date and time (Linux) : Sun Jan 26 08:40:52 2020
Host name : nazare088.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 26Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 1.0019 -0.0036 0.0034 0.0025 0.0031 -0.0110
2 C :s 0.0003 0.0048 0.2368 -0.9493 0.2037 -0.3654 0.2048
3 C :s 0.0007 0.0061 -0.0053 -0.0160 -0.0173 -0.3568 1.3085
4 C :s -0.0019 -0.0149 -0.0029 -0.0275 0.0251 -0.1192 0.1365
5 C :s -0.0001 -0.0053 -0.0243 0.1103 0.1312 0.8374 -6.1217
6 C :pz 0.0001 0.0152 0.1275 0.0760 -0.7362 -0.4367 -0.3005
7 C :pz 0.0003 -0.0085 0.0060 -0.0069 0.0041 -0.2156 0.1397
8 C :pz -0.0018 -0.0087 -0.0354 0.0049 0.0182 0.9638 -0.7273
9 C :pz -0.0000 -0.0036 -0.0192 0.0034 0.0796 -1.2971 -0.3367
10 C :dxx -0.0001 -0.0008 0.0005 -0.0027 0.0016 0.0082 -0.0222
11 C :dyy -0.0001 -0.0008 0.0005 -0.0027 0.0016 0.0082 -0.0222
12 C :dzz 0.0002 -0.0015 0.0018 -0.0043 -0.0006 -0.0022 -0.0215
13 C :dxx 0.0006 0.0039 -0.0082 0.0085 0.0006 -0.1107 0.2701
14 C :dyy 0.0006 0.0039 -0.0082 0.0085 0.0006 -0.1107 0.2701
15 C :dzz -0.0008 0.0073 0.0059 0.0104 -0.0224 0.0054 0.3017
16 C :dxx 0.0000 0.0014 -0.0050 -0.0045 -0.0094 -0.2286 0.9132
17 C :dyy 0.0000 0.0014 -0.0050 -0.0045 -0.0094 -0.2286 0.9132
18 C :dzz -0.0003 0.0016 0.0030 -0.0066 -0.0157 -0.3468 0.8408
22 C :fxxz 0.0002 0.0004 0.0020 -0.0003 -0.0007 -0.1078 0.0677
23 C :fyyz 0.0002 0.0004 0.0020 -0.0003 -0.0007 -0.1078 0.0677
24 C :fzzz -0.0000 0.0007 0.0045 -0.0009 0.0007 -0.1184 0.0589
26 C :g500 -0.0001 -0.0005 0.0009 -0.0017 -0.0000 0.0077 -0.0110
27 C :g500 0.0000 -0.0008 0.0003 -0.0019 0.0007 0.0012 -0.0112
29 C :g500 0.0000 -0.0008 0.0003 -0.0019 0.0007 0.0012 -0.0112
31 O :s 1.0016 0.0000 -0.0070 -0.0000 0.0024 0.0110 0.0099
32 O :s 0.0054 0.0003 0.8986 0.3086 0.1595 0.2583 0.2009
33 O :s 0.0004 -0.0000 0.0053 0.0059 -0.0018 -0.1073 -0.1108
34 O :s -0.0033 -0.0004 -0.0095 -0.0006 -0.0017 -0.2409 -0.2373
35 O :s -0.0020 -0.0004 -0.0113 0.0429 0.0970 1.6931 1.5968
36 O :pz -0.0089 -0.0000 -0.0387 0.2441 0.5847 -0.5033 -0.1366
37 O :pz 0.0060 -0.0012 0.0030 -0.0046 0.0010 -0.0927 -0.1330
38 O :pz 0.0013 0.0040 -0.0179 0.0005 -0.0303 0.3918 0.5407
39 O :pz 0.0019 0.0002 0.0048 -0.0101 0.0303 -0.7122 -0.5342
45 O :dzz 0.0003 0.0001 -0.0001 -0.0023 -0.0041 -0.0119 -0.0082
46 O :dxx 0.0002 -0.0000 0.0022 0.0026 -0.0019 -0.1364 -0.1390
47 O :dyy 0.0002 -0.0000 0.0022 0.0026 -0.0019 -0.1364 -0.1390
48 O :dzz 0.0008 -0.0006 0.0063 -0.0082 -0.0216 -0.0869 -0.0868
52 O :fxxz 0.0002 -0.0005 0.0020 -0.0010 0.0022 -0.0435 -0.0567
53 O :fyyz 0.0002 -0.0005 0.0020 -0.0010 0.0022 -0.0435 -0.0567
54 O :fzzz 0.0001 -0.0003 0.0005 0.0013 0.0066 -0.0498 -0.0674
Orbital 8 9 10 11 12 13 14
1 C :s -0.0016 -0.0110 -0.0000 0.0227 -0.0586 0.0237 0.0274
2 C :s -0.2274 -0.0396 -0.0000 0.2132 -0.8283 0.2589 0.2291
3 C :s -0.1805 -0.2281 0.0000 -0.4221 3.2378 -1.0687 -1.2054
4 C :s -0.3605 1.1936 -0.0000 0.0106 -2.7983 1.5586 1.2147
5 C :s 2.1305 -0.2719 -0.0000 -1.6178 -8.3627 -0.5839 -0.1152
6 C :pz -0.6888 -0.0177 -0.0000 0.0530 0.0673 -0.8449 0.7295
7 C :pz 0.7285 -0.6023 0.0000 0.7998 0.1801 -1.1209 4.0758
8 C :pz -3.2766 2.7812 0.0000 -3.8778 -0.9782 4.7534 -16.9546
9 C :pz 2.4071 -0.0581 0.0000 -1.2585 -1.0637 -2.1703 -0.1450
10 C :dxx -0.0131 -0.0104 -0.1999 -0.0290 -0.0126 0.1073 0.1090
11 C :dyy -0.0131 -0.0104 0.1999 -0.0290 -0.0126 0.1073 0.1090
12 C :dzz 0.0226 0.0514 0.0000 0.0530 -0.1173 -0.1639 -0.2258
13 C :dxx 0.0428 0.0350 1.0317 0.0792 0.4787 -0.6930 -0.7631
14 C :dyy 0.0428 0.0350 -1.0317 0.0792 0.4787 -0.6930 -0.7631
15 C :dzz -0.1562 -0.2867 -0.0000 -0.3022 1.0261 0.7084 1.0362
16 C :dxx -0.2650 -0.0724 -0.6507 -0.3124 2.1077 -0.0545 -0.2234
17 C :dyy -0.2650 -0.0724 0.6507 -0.3124 2.1077 -0.0545 -0.2234
18 C :dzz 0.0591 0.7216 0.0000 -0.5514 1.3639 -1.6196 -2.1379
19 C :fxxz 0.0190 -0.0084 -0.0003 0.0167 0.0053 -0.0324 0.0785
20 C :fyyz 0.0190 -0.0084 0.0003 0.0167 0.0053 -0.0324 0.0785
21 C :fzzz 0.0167 -0.0162 0.0000 0.0210 0.0079 -0.0236 0.0752
22 C :fxxz 0.3342 -0.2777 -0.0003 0.3576 0.0942 -0.5293 1.7288
23 C :fyyz 0.3342 -0.2777 0.0003 0.3576 0.0942 -0.5293 1.7288
24 C :fzzz 0.3651 -0.1823 -0.0000 0.3074 0.0676 -0.5741 1.7771
25 C :g500 -0.0064 -0.0066 -0.0962 -0.0146 0.0050 0.0467 0.0499
26 C :g500 -0.0129 -0.0133 -0.0000 -0.0291 0.0099 0.0934 0.0997
27 C :g500 0.0032 0.0121 -0.0957 0.0133 -0.0371 -0.0312 -0.0590
28 C :g500 -0.0064 -0.0066 0.0962 -0.0146 0.0050 0.0467 0.0499
29 C :g500 0.0032 0.0121 0.0957 0.0133 -0.0371 -0.0312 -0.0590
30 C :g500 0.0127 0.0285 0.0000 0.0189 -0.0464 -0.0812 -0.1067
31 O :s -0.0246 0.0656 -0.0000 0.1055 0.0440 0.0434 0.0157
32 O :s -0.0341 0.0355 0.0000 0.1397 0.0443 0.1307 0.0820
33 O :s 0.2809 -0.6773 0.0000 -1.1943 -0.5591 -0.5275 -0.1667
34 O :s 0.4516 0.0259 0.0000 -1.6708 -0.8565 -0.9602 -0.9522
35 O :s -3.0074 1.4099 -0.0000 9.9970 5.0855 6.2650 6.2770
36 O :pz -0.4257 -0.3582 0.0000 0.3378 -0.0759 -0.3269 -0.3151
37 O :pz 0.0517 0.4455 -0.0000 -0.7632 -0.0069 0.3914 0.5648
38 O :pz -0.2254 -1.9710 0.0000 2.9969 0.0727 -1.4419 -2.0872
39 O :pz 0.4456 2.0052 0.0000 -3.3168 -0.6821 -0.8861 -1.9903
40 O :dxx 0.0106 -0.0243 -0.0034 -0.0411 -0.0170 -0.0165 -0.0045
41 O :dyy 0.0106 -0.0243 0.0034 -0.0411 -0.0170 -0.0165 -0.0045
42 O :dzz 0.0069 -0.0241 0.0000 -0.0431 -0.0205 -0.0183 -0.0117
43 O :dxx 0.0196 -0.0551 0.0085 -0.0754 -0.0392 -0.0335 -0.0110
44 O :dyy 0.0196 -0.0551 -0.0085 -0.0754 -0.0392 -0.0335 -0.0110
45 O :dzz 0.0223 -0.0360 0.0000 -0.0983 -0.0422 -0.0469 -0.0048
46 O :dxx 0.3036 -0.4193 -0.0210 -1.2074 -0.5666 -0.5756 -0.3386
47 O :dyy 0.3036 -0.4193 0.0210 -1.2074 -0.5666 -0.5756 -0.3386
48 O :dzz 0.2083 -0.6795 0.0000 -1.0311 -0.4963 -0.4680 -0.2912
49 O :fxxz 0.0019 0.0166 0.0007 -0.0148 -0.0028 0.0031 0.0052
50 O :fyyz 0.0019 0.0166 -0.0007 -0.0148 -0.0028 0.0031 0.0052
51 O :fzzz 0.0005 0.0112 -0.0000 -0.0111 0.0006 0.0051 0.0046
52 O :fxxz 0.0176 0.2219 -0.0015 -0.3156 -0.0043 0.1511 0.1926
53 O :fyyz 0.0176 0.2219 0.0015 -0.3156 -0.0043 0.1511 0.1926
54 O :fzzz 0.0322 0.2477 -0.0000 -0.3340 -0.0205 0.1419 0.2188
55 O :g500 0.0035 -0.0088 -0.0009 -0.0131 -0.0059 -0.0057 -0.0003
56 O :g500 0.0069 -0.0176 0.0000 -0.0261 -0.0119 -0.0114 -0.0006
57 O :g500 0.0062 -0.0127 -0.0012 -0.0300 -0.0135 -0.0125 -0.0095
58 O :g500 0.0035 -0.0088 0.0009 -0.0131 -0.0059 -0.0057 -0.0003
59 O :g500 0.0062 -0.0127 0.0012 -0.0300 -0.0135 -0.0125 -0.0095
60 O :g500 0.0024 -0.0061 0.0000 -0.0157 -0.0068 -0.0066 -0.0069
Orbital 15
10 C :dxx -0.0124
11 C :dyy 0.0124
13 C :dxx 0.0528
14 C :dyy -0.0528
16 C :dxx -0.1237
17 C :dyy 0.1237
19 C :fxxz -0.0125
20 C :fyyz 0.0125
22 C :fxxz 0.1049
23 C :fyyz -0.1049
40 O :dxx 0.0407
41 O :dyy -0.0407
43 O :dxx -0.1289
44 O :dyy 0.1289
46 O :dxx 0.5081
47 O :dyy -0.5081
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.2780 -0.8073 0.5333 0.1129 0.0479 -1.2290 -0.0521
2 C :px -0.0034 -0.0672 -1.0279 0.1230 -0.0863 -2.8849 0.5136
3 C :px 0.0363 0.3477 4.7399 -0.5998 0.3945 12.2292 -2.0723
4 C :px -0.0169 -0.3373 -2.0131 -0.3294 -0.6864 -1.3151 -0.0141
5 C :dxz -0.0030 0.0055 0.0182 0.1557 -0.3748 0.0118 -0.4305
6 C :dxz -0.0126 -0.0214 -0.0839 -0.7873 1.9218 -0.0764 2.5764
7 C :dxz -0.0302 0.0263 0.0413 0.4453 -1.4897 0.0038 -1.0890
8 C :fxxx -0.0005 -0.0029 -0.0263 0.0035 -0.0023 -0.0655 0.0132
9 C :fxyy -0.0005 -0.0029 -0.0263 0.0035 -0.0023 -0.0655 0.0132
10 C :fxzz -0.0008 -0.0015 -0.0270 0.0076 0.0013 -0.0613 -0.0004
11 C :fxxx -0.0034 -0.0391 -0.4860 0.0698 -0.0351 -1.3152 0.1854
12 C :fxyy -0.0034 -0.0391 -0.4860 0.0698 -0.0351 -1.3152 0.1854
13 C :fxzz -0.0097 -0.0333 -0.4872 0.0543 -0.0525 -1.3290 0.3633
14 C :g500 0.0001 0.0025 0.0083 0.0745 -0.1770 0.0072 -0.2132
15 C :g500 0.0001 0.0025 0.0083 0.0745 -0.1770 0.0072 -0.2132
16 C :g500 -0.0006 0.0024 0.0085 0.0744 -0.1781 0.0067 -0.2252
17 O :px -0.8652 0.3766 0.0182 -0.6602 -0.1464 -0.1360 -0.1879
18 O :px -0.0033 0.0530 0.0396 1.1946 0.5909 0.1306 -0.2277
19 O :px 0.0454 -0.2102 -0.1420 -4.5705 -2.2437 -0.4999 0.8239
20 O :px -0.0615 0.1634 0.1532 1.7681 1.5287 0.2454 0.5934
21 O :dxz 0.0021 0.0006 -0.0025 0.0004 0.0065 -0.0038 -0.0573
22 O :dxz 0.0033 0.0037 0.0059 0.0005 0.0062 0.0060 0.1395
23 O :dxz 0.0177 0.0081 -0.0060 0.0089 -0.0237 -0.0029 -1.0182
24 O :fxxx -0.0005 0.0010 0.0002 0.0196 0.0098 0.0013 -0.0043
25 O :fxyy -0.0005 0.0010 0.0002 0.0196 0.0098 0.0013 -0.0043
26 O :fxzz -0.0010 0.0010 0.0005 0.0187 0.0069 0.0013 -0.0020
27 O :fxxx -0.0046 0.0236 0.0137 0.5044 0.2446 0.0490 -0.0981
28 O :fxyy -0.0046 0.0236 0.0137 0.5044 0.2446 0.0490 -0.0981
29 O :fxzz -0.0085 0.0229 0.0170 0.5080 0.2508 0.0522 -0.1091
Orbital 8 9 10 11
1 C :px 0.0101 0.0748 1.0318 0.0000
2 C :px -0.1778 0.0348 -2.5408 -0.0000
3 C :px 0.8418 0.0551 11.7492 -0.0000
4 C :px -0.0403 0.4339 -1.3382 -0.0000
5 C :dxz -0.9306 0.5349 -0.0249 -0.0000
6 C :dxz 5.6578 -3.3151 0.1895 0.0000
7 C :dxz -0.9354 0.9064 -0.0539 0.0000
8 C :fxxx -0.0065 0.0015 -0.0963 0.0173
9 C :fxyy -0.0065 0.0015 -0.0963 -0.0519
10 C :fxzz -0.0027 -0.0334 -0.1012 0.0000
11 C :fxxx -0.0869 -0.0944 -1.6991 0.1811
12 C :fxyy -0.0869 -0.0944 -1.6991 -0.5433
13 C :fxzz -0.1398 0.1943 -1.6668 0.0000
14 C :g500 -0.4797 0.2721 -0.0139 0.0226
15 C :g500 -0.4797 0.2721 -0.0139 -0.0678
16 C :g500 -0.4813 0.2726 -0.0160 -0.0000
17 O :px -0.3041 -0.5508 0.0625 0.0000
18 O :px -1.6489 -3.4025 0.4262 -0.0000
19 O :px 6.1147 12.5256 -1.5391 -0.0000
20 O :px -0.5277 -1.7256 0.2335 -0.0000
21 O :dxz 0.0351 -0.0043 -0.0063 0.0000
22 O :dxz -0.1124 0.0477 0.0375 -0.0000
23 O :dxz 0.4828 0.2510 -0.0474 0.0000
24 O :fxxx -0.0251 -0.0542 0.0044 -0.0054
25 O :fxyy -0.0251 -0.0542 0.0044 0.0162
26 O :fxzz -0.0297 -0.0478 0.0051 0.0000
27 O :fxxx -0.7068 -1.4255 0.1672 -0.0727
28 O :fxyy -0.7068 -1.4255 0.1672 0.2181
29 O :fxzz -0.6735 -1.4724 0.1519 0.0000
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.2780 -0.8073 -0.5333 0.1129 0.0479 -1.2290 -0.0521
2 C :py -0.0034 -0.0672 1.0279 0.1230 -0.0863 -2.8849 0.5136
3 C :py 0.0363 0.3477 -4.7399 -0.5998 0.3945 12.2292 -2.0723
4 C :py -0.0169 -0.3373 2.0131 -0.3294 -0.6864 -1.3151 -0.0141
5 C :dyz -0.0030 0.0055 -0.0182 0.1557 -0.3748 0.0118 -0.4305
6 C :dyz -0.0126 -0.0214 0.0839 -0.7873 1.9218 -0.0764 2.5764
7 C :dyz -0.0302 0.0263 -0.0413 0.4453 -1.4897 0.0038 -1.0890
8 C :fxxy -0.0005 -0.0029 0.0263 0.0035 -0.0023 -0.0655 0.0132
9 C :fyyy -0.0005 -0.0029 0.0263 0.0035 -0.0023 -0.0655 0.0132
10 C :fyzz -0.0008 -0.0015 0.0270 0.0076 0.0013 -0.0613 -0.0004
11 C :fxxy -0.0034 -0.0391 0.4860 0.0698 -0.0351 -1.3152 0.1854
12 C :fyyy -0.0034 -0.0391 0.4860 0.0698 -0.0351 -1.3152 0.1854
13 C :fyzz -0.0097 -0.0333 0.4872 0.0543 -0.0525 -1.3290 0.3633
14 C :g500 0.0001 0.0025 -0.0083 0.0745 -0.1770 0.0072 -0.2132
15 C :g500 0.0001 0.0025 -0.0083 0.0745 -0.1770 0.0072 -0.2132
16 C :g500 -0.0006 0.0024 -0.0085 0.0744 -0.1781 0.0067 -0.2252
17 O :py -0.8652 0.3766 -0.0182 -0.6602 -0.1464 -0.1360 -0.1879
18 O :py -0.0033 0.0530 -0.0396 1.1946 0.5909 0.1306 -0.2277
19 O :py 0.0454 -0.2102 0.1420 -4.5705 -2.2437 -0.4999 0.8239
20 O :py -0.0615 0.1634 -0.1532 1.7681 1.5287 0.2454 0.5934
21 O :dyz 0.0021 0.0006 0.0025 0.0004 0.0065 -0.0038 -0.0573
22 O :dyz 0.0033 0.0037 -0.0059 0.0005 0.0062 0.0060 0.1395
23 O :dyz 0.0177 0.0081 0.0060 0.0089 -0.0237 -0.0029 -1.0182
24 O :fxxy -0.0005 0.0010 -0.0002 0.0196 0.0098 0.0013 -0.0043
25 O :fyyy -0.0005 0.0010 -0.0002 0.0196 0.0098 0.0013 -0.0043
26 O :fyzz -0.0010 0.0010 -0.0005 0.0187 0.0069 0.0013 -0.0020
27 O :fxxy -0.0046 0.0236 -0.0137 0.5044 0.2446 0.0490 -0.0981
28 O :fyyy -0.0046 0.0236 -0.0137 0.5044 0.2446 0.0490 -0.0981
29 O :fyzz -0.0085 0.0229 -0.0170 0.5080 0.2508 0.0522 -0.1091
Orbital 8 9 10 11
1 C :py 0.0101 0.0748 1.0318 0.0000
2 C :py -0.1778 0.0348 -2.5408 -0.0000
3 C :py 0.8418 0.0551 11.7492 -0.0000
4 C :py -0.0403 0.4339 -1.3382 0.0000
5 C :dyz -0.9306 0.5349 -0.0249 0.0000
6 C :dyz 5.6578 -3.3151 0.1895 0.0000
7 C :dyz -0.9354 0.9064 -0.0539 -0.0000
8 C :fxxy -0.0065 0.0015 -0.0963 -0.0519
9 C :fyyy -0.0065 0.0015 -0.0963 0.0173
10 C :fyzz -0.0027 -0.0334 -0.1012 0.0000
11 C :fxxy -0.0869 -0.0944 -1.6991 -0.5433
12 C :fyyy -0.0869 -0.0944 -1.6991 0.1811
13 C :fyzz -0.1398 0.1943 -1.6668 0.0000
14 C :g500 -0.4797 0.2721 -0.0139 -0.0678
15 C :g500 -0.4797 0.2721 -0.0139 0.0226
16 C :g500 -0.4813 0.2726 -0.0160 -0.0000
17 O :py -0.3041 -0.5508 0.0625 0.0000
18 O :py -1.6489 -3.4025 0.4262 -0.0000
19 O :py 6.1147 12.5256 -1.5391 0.0000
20 O :py -0.5277 -1.7256 0.2335 -0.0000
21 O :dyz 0.0351 -0.0043 -0.0063 -0.0000
22 O :dyz -0.1124 0.0477 0.0375 0.0000
23 O :dyz 0.4828 0.2510 -0.0474 0.0000
24 O :fxxy -0.0251 -0.0542 0.0044 0.0162
25 O :fyyy -0.0251 -0.0542 0.0044 -0.0054
26 O :fyzz -0.0297 -0.0478 0.0051 0.0000
27 O :fxxy -0.7068 -1.4255 0.1672 0.2181
28 O :fyyy -0.7068 -1.4255 0.1672 -0.0727
29 O :fyzz -0.6735 -1.4724 0.1519 -0.0000
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.3992 -0.0267 -1.1487 0.1399 -0.7764 2.5632 0.2581
2 C :dxy 2.0594 0.1168 6.9435 -0.8360 3.4783 -11.6434 -1.1815
3 C :dxy -1.3006 -0.2503 -1.2357 0.2309 -0.3832 1.0201 0.2189
4 C :fxyz -0.0007 -0.0250 -0.0085 -0.1030 0.0005 0.0023 0.0144
5 C :fxyz -0.0004 0.2096 0.0953 1.0314 -0.2541 -0.0927 0.1061
6 C :g500 -0.1920 -0.0108 -0.5917 0.0717 -0.3888 1.2186 0.1267
7 C :g500 -0.1920 -0.0108 -0.5917 0.0717 -0.3888 1.2186 0.1267
8 C :g500 -0.1910 -0.0076 -0.5945 0.0685 -0.2631 1.2717 0.0752
9 O :dxy -0.0070 0.0814 -0.0026 -0.0176 -0.0153 0.0059 0.0117
10 O :dxy 0.0182 -0.2577 0.0171 0.0300 0.1764 -0.0643 0.9953
11 O :dxy -0.0430 1.0162 0.0368 -0.4321 -0.0153 0.0282 -0.7683
12 O :fxyz 0.0014 0.0000 0.0034 0.0079 0.0848 0.0308 -0.0089
13 O :fxyz -0.0030 -0.0072 -0.0288 -0.0784 -0.9556 -0.3549 0.0901
14 O :g500 -0.0019 0.0160 -0.0016 -0.0000 -0.0043 0.0014 0.0338
15 O :g500 -0.0019 0.0160 -0.0016 -0.0000 -0.0043 0.0014 0.0338
16 O :g500 -0.0024 0.0164 -0.0012 0.0002 -0.0013 0.0018 0.0364
Orbital 8 9 10
1 C :dxy -0.0000 -0.0313 -0.0135
2 C :dxy 0.0000 0.1400 0.1395
3 C :dxy -0.0000 0.0461 -0.0495
4 C :fxyz -0.0000 0.1062 1.1861
5 C :fxyz 0.0000 0.0540 -0.5992
6 C :g500 -0.2887 -0.1224 -0.0036
7 C :g500 0.2887 -0.1224 -0.0036
8 C :g500 -0.0000 0.6291 -0.0835
9 O :dxy -0.0000 -0.0059 -0.0275
10 O :dxy 0.0000 0.1112 0.0617
11 O :dxy 0.0000 -0.1773 0.1352
13 O :fxyz 0.0000 0.3167 -0.1255
14 O :g500 -0.0012 -0.0053 -0.0119
15 O :g500 0.0012 -0.0053 -0.0119
16 O :g500 0.0000 0.0365 -0.0276
Total CPU time used in SIRIUS : 2.55 seconds
Total wall time used in SIRIUS : 1.18 seconds
Date and time (Linux) : Sun Jan 26 08:40:52 2020
Host name : nazare088.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -113.0039189547536864
Iter. 1: Coupled cluster CC2 energy : -112.9966271911492726
Iter. 2: Coupled cluster CC2 energy : -113.0404860626325814
Iter. 3: Coupled cluster CC2 energy : -113.1038007193545667
Iter. 4: Coupled cluster CC2 energy : -113.1429647348241048
Iter. 5: Coupled cluster CC2 energy : -113.1024589810991756
Iter. 6: Coupled cluster CC2 energy : -113.1254528669461621
Iter. 7: Coupled cluster CC2 energy : -113.1302477033282088
Iter. 8: Coupled cluster CC2 energy : -113.1325671637543024
Iter. 9: Coupled cluster CC2 energy : -113.1321403085812420
Iter. 10: Coupled cluster CC2 energy : -113.1320759148660358
Iter. 11: Coupled cluster CC2 energy : -113.1319185924400443
Iter. 12: Coupled cluster CC2 energy : -113.1317642554994762
Iter. 13: Coupled cluster CC2 energy : -113.1317679602846056
Iter. 14: Coupled cluster CC2 energy : -113.1317577899304325
Iter. 15: Coupled cluster CC2 energy : -113.1317555777770849
Iter. 16: Coupled cluster CC2 energy : -113.1317551968902819
Iter. 17: Coupled cluster CC2 energy : -113.1317550520650173
Iter. 18: Coupled cluster CC2 energy : -113.1317551706438707
Iter. 19: Coupled cluster CC2 energy : -113.1317551258179606
Iter. 20: Coupled cluster CC2 energy : -113.1317551401415926
Iter. 21: Coupled cluster CC2 energy : -113.1317551485552002
CC2 energy converged to within 0.10D-07 is -113.131755148555
Final 2-norm of the CC vector function: 5.52674039D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4809900733
Total MP2 energy: -113.0039189548
Total CC2 energy: -113.1317551486
+--------------------------------------------+
! 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: 118745
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.276
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1914173473 5.2087309832
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.940337801205544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4288 %
Double Excitation Contribution : 20.5712 %
||T1||/||T2|| : 1.9650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.597141 |
| 3 3 | 1 1 | 307 | | 0.597424 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.165733 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.278701 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.165815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.178246
Printed all double excitations greater than 0.090711
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.276
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1390404204 3.7834822989
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.992714728202728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8450 %
Double Excitation Contribution (+/-): 2.2996 % / 0.8554 %
||T1||/||T2|| : 5.5403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.676822 |
| 3 3 | 1 1 | 307 | | 0.676927 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.120573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.196820
Printed all double excitations greater than 0.035525
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.125
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2142928659 5.8312055063
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.917462282699105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3782 %
Double Excitation Contribution : 10.6218 %
||T1||/||T2|| : 2.9008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.921193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.069803 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.120890 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.099829 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.088238 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.143131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.189080
Printed all double excitations greater than 0.065182
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.125
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1759904500 4.7889437523
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.955764698553736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2941 %
Double Excitation Contribution (+/-): 0.7725 % / 1.9334 %
||T1||/||T2|| : 5.9964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.232032 |
| 2 1 | 1 5 | 125 | | 0.932443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.047984 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.062674 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.036704 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.047024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.197276
Printed all double excitations greater than 0.032899
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.125
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2142928659 5.8312055063
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.917462282699105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3782 %
Double Excitation Contribution : 10.6218 %
||T1||/||T2|| : 2.9008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.921193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.069803 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.143131 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.088238 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.099829 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.120890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.189080
Printed all double excitations greater than 0.065182
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.125
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1759904500 4.7889437523
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.955764698553736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2941 %
Double Excitation Contribution (+/-): 0.7725 % / 1.9334 %
||T1||/||T2|| : 5.9964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.232032 |
| 3 1 | 1 5 | 125 | | 0.932443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.047024 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.036704 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.062674 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.047984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.197276
Printed all double excitations greater than 0.032899
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1854492725 5.0463314062
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.946305876026940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3355 %
Double Excitation Contribution : 14.6645 %
||T1||/||T2|| : 2.4123
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 | 112 | | -0.638060 |
| 3 2 | 1 1 | 81 | | 0.638152 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.151140 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.151116 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.151117 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.151139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.184754
Printed all double excitations greater than 0.076588
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1648409016 4.4855491059
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.966914246992701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1384 %
Double Excitation Contribution (+/-): 0.5591 % / 3.3025 %
||T1||/||T2|| : 4.9896
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 | 112 | | 0.677178 |
| 3 2 | 1 1 | 81 | | 0.677142 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.067039 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.067042 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.073223 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.073223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196100
Printed all double excitations greater than 0.039302
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -113.1317551485552002
Iter. 1: Coupled cluster CCSD energy : -112.8530331245453198
Iter. 2: Coupled cluster CCSD energy : -112.9770699302648467
Iter. 3: Coupled cluster CCSD energy : -113.0072767046711846
Iter. 4: Coupled cluster CCSD energy : -113.0020032049847885
Iter. 5: Coupled cluster CCSD energy : -112.9965803469674057
Iter. 6: Coupled cluster CCSD energy : -112.9947384167897866
Iter. 7: Coupled cluster CCSD energy : -112.9937986890229240
Iter. 8: Coupled cluster CCSD energy : -112.9936846465956677
Iter. 9: Coupled cluster CCSD energy : -112.9936530043532343
Iter. 10: Coupled cluster CCSD energy : -112.9936688855450200
Iter. 11: Coupled cluster CCSD energy : -112.9936496389595106
Iter. 12: Coupled cluster CCSD energy : -112.9936522928235405
Iter. 13: Coupled cluster CCSD energy : -112.9936516666086845
Iter. 14: Coupled cluster CCSD energy : -112.9936512865927369
Iter. 15: Coupled cluster CCSD energy : -112.9936516345694457
Iter. 16: Coupled cluster CCSD energy : -112.9936520810325078
Iter. 17: Coupled cluster CCSD energy : -112.9936520367224801
Iter. 18: Coupled cluster CCSD energy : -112.9936521007155932
Iter. 19: Coupled cluster CCSD energy : -112.9936520943774525
CCSD energy converged to within 0.10D-07 is -112.993652094377
Final 2-norm of the CC vector function: 2.04256629D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4809900733
Total RSTAR energy: -113.1317551486
Total CCSD energy: -112.9936520944
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 1 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1052469633 2.8639155552
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.888405131079608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4778 %
Double Excitation Contribution : 9.5222 %
||T1||/||T2|| : 3.0825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.659645 |
| 3 3 | 1 1 | 307 | | -0.659648 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.147719 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.147717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.190240
Printed all double excitations greater than 0.061716
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 1 roots.
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0612471068 1.6666185556
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.932404987549546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9341 %
Double Excitation Contribution (+/-): 1.0589 % / 1.0071 %
||T1||/||T2|| : 6.8851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.681566 |
| 3 3 | 1 1 | 307 | | 0.681630 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.029373 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.031229 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.029375 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.031232 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.070875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028747
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 1 roots.
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1474156013 4.0113825649
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.846236493100193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9114 %
Double Excitation Contribution : 8.0886 %
||T1||/||T2|| : 3.3709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.934657 |
| 2 1 | 2 5 | 126 | | -0.194138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.067799 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.142390 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.083207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.191741
Printed all double excitations greater than 0.056881
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 1 roots.
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1085140224 2.9528167548
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.885138072010903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2758 %
Double Excitation Contribution (+/-): 0.2725 % / 1.4517 %
||T1||/||T2|| : 7.5497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.949931 |
| 2 1 | 2 5 | 126 | | -0.204923 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.030744 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.054913 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.037038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198268
Printed all double excitations greater than 0.026262
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 1 roots.
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1474156013 4.0113825649
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.846236493100193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9114 %
Double Excitation Contribution : 8.0886 %
||T1||/||T2|| : 3.3709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.934657 |
| 3 1 | 2 5 | 126 | | 0.194138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.067799 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.083207 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.142390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.191741
Printed all double excitations greater than 0.056881
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 1 roots.
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1085140224 2.9528167548
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.885138072010918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2758 %
Double Excitation Contribution (+/-): 0.2725 % / 1.4517 %
||T1||/||T2|| : 7.5497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.949931 |
| 3 1 | 2 5 | 126 | | 0.204923 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.037038 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.054913 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.030744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198268
Printed all double excitations greater than 0.026262
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 1 roots.
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1023827787 2.7859771283
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.891269315653645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4205 %
Double Excitation Contribution : 10.5795 %
||T1||/||T2|| : 2.9073
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 | 112 | | -0.655830 |
| 3 2 | 1 1 | 81 | | 0.655930 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.122646 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.122625 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.122624 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.122647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.189125
Printed all double excitations greater than 0.065052
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 1 roots.
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0846950658 2.3046699757
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.908957028595836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4300 %
Double Excitation Contribution (+/-): 0.3501 % / 2.2199 %
||T1||/||T2|| : 6.1572
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 | 112 | | 0.684136 |
| 3 2 | 1 1 | 81 | | 0.684107 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.033722 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.044312 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.044314 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.055859 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.055856 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.033724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032062
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -112.9936520943774525
Iter. 1: Coupled cluster CC3 energy : -113.0752965200572646
Iter. 2: Coupled cluster CC3 energy : -113.0665369301654977
Iter. 3: Coupled cluster CC3 energy : -113.0822086526373340
Iter. 4: Coupled cluster CC3 energy : -113.0919073316208454
Iter. 5: Coupled cluster CC3 energy : -113.0910548594500824
Iter. 6: Coupled cluster CC3 energy : -113.0913583669486400
Iter. 7: Coupled cluster CC3 energy : -113.0914950052729182
Iter. 8: Coupled cluster CC3 energy : -113.0915149906752077
Iter. 9: Coupled cluster CC3 energy : -113.0915111205857784
Iter. 10: Coupled cluster CC3 energy : -113.0915137468458482
Iter. 11: Coupled cluster CC3 energy : -113.0915159705939885
Iter. 12: Coupled cluster CC3 energy : -113.0915208193736277
Iter. 13: Coupled cluster CC3 energy : -113.0915225214328501
Iter. 14: Coupled cluster CC3 energy : -113.0915234784130803
Iter. 15: Coupled cluster CC3 energy : -113.0915236156702406
Iter. 16: Coupled cluster CC3 energy : -113.0915235803259122
Iter. 17: Coupled cluster CC3 energy : -113.0915235902809997
CC3 energy converged to within 0.10D-07 is -113.091523590281
Final 2-norm of the CC vector function: 8.62863289D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4809900733
Total RSTAR energy: -112.9936520944
Total CC3 energy: -113.0915235903
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 1 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.105247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1510105805 4.1092069261
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.940513009769873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7104 %
Double Excitation Contribution : 16.2896 %
||T1||/||T2|| : 2.2669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.634246 |
| 3 3 | 1 1 | 307 | | -0.634243 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.213550 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.104151 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.213549 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.104150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.182987
Printed all double excitations greater than 0.080721
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149983 4.081254
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150007 4.081908
Converged root to diff. -0.000024 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.941516220260468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0601 %
Double Excitation Contribution : 16.9399 %
||T1||/||T2|| : 2.2143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.631650 |
| 3 3 | 1 1 | 307 | | -0.631650 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.219457 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.107004 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.219457 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.107003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.182275
Printed all double excitations greater than 0.082316
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 1 roots.
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.061247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1116007792 3.0368116797
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.979922811126812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5535 %
Double Excitation Contribution (+/-): 2.2858 % / 1.1607 %
||T1||/||T2|| : 5.2929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.675543 |
| 3 3 | 1 1 | 307 | | 0.675573 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.118989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196523
Printed all double excitations greater than 0.037130
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111779 3.041656
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111781 3.041727
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.979742187472326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3172 %
Double Excitation Contribution (+/-): 2.5233 % / 1.1595 %
||T1||/||T2|| : 5.1140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.674639 |
| 3 3 | 1 1 | 307 | | 0.674660 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.127066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.196283
Printed all double excitations greater than 0.038381
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 1 roots.
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.147416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1759974343 4.7891338048
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.915526155976210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4678 %
Double Excitation Contribution : 10.5322 %
||T1||/||T2|| : 2.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.927043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.075496 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.079623 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.151656 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.096251 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.066036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.189175
Printed all double excitations greater than 0.064907
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175684 4.780600
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175689 4.780743
Converged root to diff. -0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.915834519555375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2988 %
Double Excitation Contribution : 10.7012 %
||T1||/||T2|| : 2.8887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.926175 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.075599 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.080699 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.153868 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.097406 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.066125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.188996
Printed all double excitations greater than 0.065425
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 1 roots.
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.108514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1355544547 3.6886243470
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.955969135626972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2446 %
Double Excitation Contribution (+/-): 0.5145 % / 2.2409 %
||T1||/||T2|| : 5.9408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.237448 |
| 2 1 | 1 5 | 125 | | 0.935299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.047145 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.064104 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.057238 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.047110 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.035943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197225
Printed all double excitations greater than 0.033199
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135182 3.678496
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135185 3.678583
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.956338159350224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2042 %
Double Excitation Contribution (+/-): 0.5210 % / 2.2748 %
||T1||/||T2|| : 5.8964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.238712 |
| 2 1 | 1 5 | 125 | | 0.934848 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.047686 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.064753 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.058090 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.047511 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033441
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 1 roots.
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.147416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1759974343 4.7891338048
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.915526155976195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4678 %
Double Excitation Contribution : 10.5322 %
||T1||/||T2|| : 2.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.927043 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.075496 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.096251 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.151656 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.079623 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.066036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.189175
Printed all double excitations greater than 0.064907
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175684 4.780600
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175689 4.780743
Converged root to diff. -0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.915834519555361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2988 %
Double Excitation Contribution : 10.7012 %
||T1||/||T2|| : 2.8887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.926175 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.075599 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.097406 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.153868 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.080699 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.066125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.188996
Printed all double excitations greater than 0.065425
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 1 roots.
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.108514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1355544547 3.6886243470
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.955969135626972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2446 %
Double Excitation Contribution (+/-): 0.5145 % / 2.2409 %
||T1||/||T2|| : 5.9408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.237448 |
| 3 1 | 1 5 | 125 | | 0.935299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.057238 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.064104 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.035943 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.047145 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.047110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197225
Printed all double excitations greater than 0.033199
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135182 3.678496
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135185 3.678583
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.956338159350210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2042 %
Double Excitation Contribution (+/-): 0.5210 % / 2.2748 %
||T1||/||T2|| : 5.8964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.238712 |
| 3 1 | 1 5 | 125 | | 0.934848 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.058090 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.064753 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036501 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.047686 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.047511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033441
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 1 roots.
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.102383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1485989144 4.0435821538
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.942924675850250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8749 %
Double Excitation Contribution : 20.1251 %
||T1||/||T2|| : 1.9922
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 | 112 | | -0.619548 |
| 3 2 | 1 1 | 81 | | 0.619637 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.186178 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.186149 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.186149 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.186180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.178745
Printed all double excitations greater than 0.089722
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147861 4.023499
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147883 4.024111
Converged root to diff. -0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.943640232091681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8615 %
Double Excitation Contribution : 21.1385 %
||T1||/||T2|| : 1.9315
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 | 112 | | -0.615489 |
| 3 2 | 1 1 | 81 | | 0.615575 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.192178 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.192149 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.192150 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.192180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.177608
Printed all double excitations greater than 0.091953
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 1 roots.
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.084695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1343342629 3.6554212396
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.957189327408074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1641 %
Double Excitation Contribution (+/-): 0.3274 % / 4.5086 %
||T1||/||T2|| : 4.4361
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 | 112 | | 0.675939 |
| 3 2 | 1 1 | 81 | | 0.675916 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.071979 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.071981 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.092538 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.092534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195104
Printed all double excitations greater than 0.043981
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134036 3.647292
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134032 3.647193
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.957491726970531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8283 %
Double Excitation Contribution (+/-): 0.3273 % / 4.8445 %
||T1||/||T2|| : 4.2820
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 | 112 | | 0.674633 |
| 3 2 | 1 1 | 81 | | 0.674613 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.076218 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.076220 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.096807 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.096803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194760
Printed all double excitations greater than 0.045483
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.4809900733
Total MP2 energy: -113.0039189548
Total CC2 energy: -113.1317551486
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1914173 | 5.20873 | 42011.251 | 79.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1390404 | 3.78348 | 30515.845 | 96.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2142929 | 5.83121 | 47031.847 | 89.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1759905 | 4.78894 | 38625.439 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2142929 | 5.83121 | 47031.847 | 89.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1759905 | 4.78894 | 38625.439 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1854493 | 5.04633 | 40701.410 | 85.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1648409 | 4.48555 | 36178.396 | 96.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9403378012
1 ^3A1 -112.9927147282
1 ^1B1 -112.9174622827
1 ^3B1 -112.9557646986
1 ^1B2 -112.9174622827
1 ^3B2 -112.9557646986
1 ^1A2 -112.9463058760
1 ^3A2 -112.9669142470
Total SCF energy: -112.4809900733
Total RSTAR energy: -113.1317551486
Total CCSD energy: -112.9936520944
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1052470 | 2.86392 | 23099.038 | 90.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0612471 | 1.66662 | 13442.186 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1474156 | 4.01138 | 32353.984 | 91.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1085140 | 2.95282 | 23816.075 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1474156 | 4.01138 | 32353.984 | 91.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1085140 | 2.95282 | 23816.075 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1023828 | 2.78598 | 22470.422 | 89.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.0846951 | 2.30467 | 18588.418 | 97.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8884051311
1 ^3A1 -112.9324049875
1 ^1B1 -112.8462364931
1 ^3B1 -112.8851380720
1 ^1B2 -112.8462364931
1 ^3B2 -112.8851380720
1 ^1A2 -112.8912693157
1 ^3A2 -112.9089570286
Total SCF energy: -112.4809900733
Total RSTAR energy: -112.9936520944
Total CC3 energy: -113.0915235903
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1500074 | 4.08191 | 32922.812 | 83.06 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1117814 | 3.04173 | 24533.182 | 96.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1756891 | 4.78074 | 38559.294 | 89.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1351854 | 3.67858 | 29669.772 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1756891 | 4.78074 | 38559.294 | 89.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1351854 | 3.67858 | 29669.772 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1478834 | 4.02411 | 32456.645 | 78.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1340319 | 3.64719 | 29416.594 | 94.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9415162203
1 ^3A1 -112.9797421875
1 ^1B1 -112.9158345196
1 ^3B1 -112.9563381594
1 ^1B2 -112.9158345196
1 ^3B2 -112.9563381594
1 ^1A2 -112.9436402321
1 ^3A2 -112.9574917270
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 36936.188 9620.113
Date and time (Linux) : Sun Jan 26 11:21:12 2020
Host name : nazare088.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 hours 15 minutes 44 seconds
Total wall time used in DALTON: 2 hours 40 minutes 24 seconds
Date and time (Linux) : Sun Jan 26 11:21:12 2020
Host name : nazare088.cluster
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