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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 25 13:32:22 2020
Host name : nazare054.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.MAX IT
100
.FREEZE
2 0
*CCEXCI
.NCCEXCI
2 2 2 2
2 2 2 2
**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 3.000
*******************************************************************
*********** 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 1.28594782 Isotope 1
6 : 0.00000000 0.00000000 -1.71405218 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 -1.7140521770
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2859478230
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 : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.279406 0.000000 1.000000 0.000000
IC 17.279406 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 29247.48 MHz ( 0.975591 cm-1)
@ Nuclear repulsion energy : 16.000000000000 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 0.00326952 0.00831030 0.02772016
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.27 seconds
Total CPU time used in HERMIT: 4.58 seconds
Total wall time used in HERMIT: 1.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 2 2 2 2
NCCEXCI for triplet: 2 2 2 2
*** 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
-20.681852 -11.339772 -1.395551 -0.804454 -0.522498
-0.260772
Huckel EWMO eigenvalues for symmetry : 2
-0.653420 -0.369680
Huckel EWMO eigenvalues for symmetry : 3
-0.653420 -0.369680
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 25 13:32:23 2020
Host name : nazare054.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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.16 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -112.304736869 2.15D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.996611
@ MULPOP C 0.95; O -0.95;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.330156714 2.07D+00 -2.54D-02 5 1 1 0
Virial theorem: -V/T = 2.022971
@ MULPOP C -0.20; O 0.20;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.533660047 1.88D-01 -2.04D-01 5 1 1 0
Virial theorem: -V/T = 2.008691
@ MULPOP C 0.38; O -0.38;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.537742379 9.96D-02 -4.08D-03 5 1 1 0
Virial theorem: -V/T = 2.008687
@ MULPOP C 0.44; O -0.44;
4 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 5 -112.539381797 5.45D-02 -1.64D-03 5 1 1 0
Virial theorem: -V/T = 2.008718
@ MULPOP C 0.44; O -0.44;
5 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 6 -112.540567460 2.74D-02 -1.19D-03 5 1 1 0
Virial theorem: -V/T = 2.008650
@ MULPOP C 0.44; O -0.44;
6 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 7 -112.540948875 4.86D-03 -3.81D-04 5 1 1 0
Virial theorem: -V/T = 2.008538
@ MULPOP C 0.44; O -0.44;
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 8 -112.540959414 1.06D-03 -1.05D-05 5 1 1 0
Virial theorem: -V/T = 2.008510
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 9 -112.540959823 2.05D-04 -4.09D-07 5 1 1 0
Virial theorem: -V/T = 2.008501
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 10 -112.540959826 1.59D-05 -3.45D-09 5 1 1 0
Virial theorem: -V/T = 2.008500
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 11 -112.540959826 3.42D-06 -2.96D-11 5 1 1 0
Virial theorem: -V/T = 2.008500
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 12 -112.540959826 1.33D-06 -1.08D-12 5 1 1 0
Virial theorem: -V/T = 2.008500
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 13 -112.540959826 3.17D-07 0.00D+00 5 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -112.540959826232 3.17D-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 -20.64444178 -11.51829816 -1.27997271 -0.80288471 -0.53183197
0.17249940 0.18647759 0.33808327 0.46769489 0.54519784
0.70779360 0.78189778 0.85910526 1.19308166 1.27359939
1.55824483 1.68236325 1.85982377 1.96214866 1.97784510
2.06826520 2.34608576 2.45655404 3.38466574 3.53306819
2 B1 -0.49851735 0.00073358 0.27469515 0.56868208 0.68078065
0.95733612 1.48975768 1.76689278 1.82687262 1.97162791
2.23913639 2.47319337 3.44980222 3.78339638 3.89150064
4.15899568 4.60359132 5.02121362 5.97349575 6.10109284
6.15300933
3 B2 -0.49851735 0.00073358 0.27469515 0.56868208 0.68078065
0.95733612 1.48975768 1.76689278 1.82687262 1.97162791
2.23913639 2.47319337 3.44980222 3.78339638 3.89150064
4.15899568 4.60359132 5.02121362 5.97349575 6.10109284
6.15300933
4 A2 0.54519784 1.27359939 1.68236325 1.96214866 3.53306819
3.76434351 4.19041418 4.98224382 5.27591019 6.20411203
7.32817640 9.35218740 9.47926361 11.61047885 12.15096451
21.39888275
E(LUMO) : 0.00073358 au (symmetry 2)
- E(HOMO) : -0.49851735 au (symmetry 3)
------------------------------------------
gap : 0.49925093 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.853 1.012
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.540959826232
@ Nuclear repulsion: 16.000000000000
@ Electronic energy: -128.540959826232
@ Final gradient norm: 0.000000317092
Date and time (Linux) : Sat Jan 25 13:32:24 2020
Host name : nazare054.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 25Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0000 1.0020 -0.0042 -0.0033 0.0018 -0.0060 -0.0097
2 C :s 0.0001 0.0054 0.2702 0.9101 0.2829 0.3744 0.1382
3 C :s 0.0009 0.0059 -0.0000 0.0188 -0.0257 0.6315 1.2277
4 C :s -0.0024 -0.0147 -0.0196 0.0144 0.0542 0.2191 -0.0179
5 C :s -0.0001 -0.0054 -0.0368 -0.1131 0.1526 -1.9111 -6.0370
6 C :pz 0.0002 0.0169 0.1518 -0.0574 -0.7063 0.2492 -0.3149
7 C :pz 0.0001 -0.0093 0.0053 0.0060 0.0029 0.2788 0.0761
8 C :pz -0.0018 -0.0095 -0.0465 -0.0116 0.0477 -1.2238 -0.5057
9 C :pz -0.0001 -0.0040 -0.0263 -0.0094 0.0938 1.5719 -0.9153
10 C :dxx -0.0001 -0.0008 -0.0001 0.0021 0.0028 -0.0146 -0.0193
11 C :dyy -0.0001 -0.0008 -0.0001 0.0021 0.0028 -0.0146 -0.0193
12 C :dzz 0.0002 -0.0015 0.0025 0.0043 -0.0008 -0.0010 -0.0225
13 C :dxx 0.0008 0.0038 -0.0065 -0.0063 -0.0036 0.1770 0.2396
14 C :dyy 0.0008 0.0038 -0.0065 -0.0063 -0.0036 0.1770 0.2396
15 C :dzz -0.0011 0.0075 0.0066 -0.0094 -0.0240 0.0493 0.3049
16 C :dxx 0.0001 0.0013 -0.0043 0.0054 -0.0099 0.4177 0.8554
17 C :dyy 0.0001 0.0013 -0.0043 0.0054 -0.0099 0.4177 0.8554
18 C :dzz -0.0003 0.0016 0.0036 0.0061 -0.0139 0.5948 0.6798
22 C :fxxz 0.0001 0.0004 0.0023 0.0006 -0.0022 0.1386 0.0369
23 C :fyyz 0.0001 0.0004 0.0023 0.0006 -0.0022 0.1386 0.0369
24 C :fzzz -0.0001 0.0008 0.0048 0.0009 -0.0008 0.1566 0.0134
26 C :g500 -0.0001 -0.0005 0.0006 0.0014 0.0006 -0.0117 -0.0083
27 C :g500 0.0000 -0.0009 0.0002 0.0017 0.0012 -0.0036 -0.0106
29 C :g500 0.0000 -0.0009 0.0002 0.0017 0.0012 -0.0036 -0.0106
30 C :g500 0.0001 -0.0005 0.0003 0.0012 0.0006 0.0050 -0.0112
31 O :s 1.0017 0.0000 -0.0075 -0.0002 0.0021 -0.0143 0.0171
32 O :s 0.0056 0.0004 0.8809 -0.3480 0.1387 -0.2399 0.2777
33 O :s 0.0003 -0.0001 0.0052 -0.0063 0.0008 0.1479 -0.2023
34 O :s -0.0030 -0.0006 -0.0093 -0.0011 -0.0001 0.2460 -0.3294
35 O :s -0.0020 -0.0004 -0.0226 -0.0505 0.0675 -2.0723 2.6691
36 O :pz -0.0094 -0.0002 -0.0637 -0.3234 0.6165 0.3561 -0.1605
37 O :pz 0.0065 -0.0011 0.0036 0.0056 -0.0004 0.0493 -0.1210
38 O :pz 0.0005 0.0044 -0.0207 -0.0015 -0.0235 -0.2176 0.4849
39 O :pz 0.0020 0.0003 0.0085 0.0148 0.0264 0.7224 -0.7875
43 O :dxx 0.0021 -0.0000 -0.0039 -0.0001 0.0009 0.0080 -0.0131
44 O :dyy 0.0021 -0.0000 -0.0039 -0.0001 0.0009 0.0080 -0.0131
45 O :dzz 0.0009 0.0002 -0.0005 0.0030 -0.0044 0.0163 -0.0224
46 O :dxx 0.0002 -0.0001 0.0023 -0.0030 0.0009 0.1678 -0.2317
47 O :dyy 0.0002 -0.0001 0.0023 -0.0030 0.0009 0.1678 -0.2317
48 O :dzz 0.0009 -0.0006 0.0092 0.0097 -0.0200 0.1029 -0.1304
52 O :fxxz 0.0003 -0.0004 0.0025 0.0013 0.0014 0.0267 -0.0544
53 O :fyyz 0.0003 -0.0004 0.0025 0.0013 0.0014 0.0267 -0.0544
54 O :fzzz 0.0002 -0.0004 0.0005 -0.0011 0.0057 0.0335 -0.0696
Orbital 8 9 10 11 12 13 14
1 C :s 0.0017 -0.0133 0.0000 0.0113 0.0588 0.0283 0.0449
2 C :s 0.2951 -0.0579 0.0000 0.1224 0.8480 0.2461 0.2844
3 C :s 0.1453 -0.3513 -0.0000 -0.1649 -3.3179 -1.0053 -1.0026
4 C :s 0.3651 1.7569 0.0000 -0.5202 2.9541 1.2284 0.2149
5 C :s -1.8981 -0.0407 0.0000 -2.6264 8.1145 -0.4096 -0.4175
6 C :pz 0.7861 -0.0540 0.0000 0.0240 -0.0478 -0.9030 0.6898
7 C :pz -0.6938 -0.6825 0.0000 0.8463 -0.0548 -1.1207 4.4610
8 C :pz 3.1091 3.4666 -0.0000 -4.1296 0.4790 4.5762 -19.0055
9 C :pz -2.1729 0.0978 -0.0000 -1.5864 0.9136 -2.0764 -0.3626
10 C :dxx 0.0166 -0.0008 -0.2004 -0.0232 0.0135 0.1024 0.0969
11 C :dyy 0.0166 -0.0008 0.2004 -0.0232 0.0135 0.1024 0.0969
12 C :dzz -0.0250 0.0388 -0.0000 0.0429 0.1194 -0.1669 -0.2483
13 C :dxx -0.0561 -0.0323 1.0348 0.0956 -0.4922 -0.6725 -0.7116
14 C :dyy -0.0561 -0.0323 -1.0348 0.0956 -0.4922 -0.6725 -0.7116
15 C :dzz 0.1503 -0.2157 -0.0000 -0.2227 -1.0430 0.7335 1.1840
16 C :dxx 0.2538 -0.0770 -0.6501 -0.1657 -2.1256 -0.0690 -0.2319
17 C :dyy 0.2538 -0.0770 0.6501 -0.1657 -2.1256 -0.0690 -0.2319
18 C :dzz -0.1028 0.8562 -0.0000 -0.5404 -1.4249 -1.6620 -2.4957
19 C :fxxz -0.0177 -0.0114 -0.0002 0.0180 -0.0037 -0.0314 0.0871
20 C :fyyz -0.0177 -0.0114 0.0002 0.0180 -0.0037 -0.0314 0.0871
21 C :fzzz -0.0169 -0.0161 -0.0000 0.0140 -0.0054 -0.0211 0.0885
22 C :fxxz -0.3163 -0.3234 -0.0017 0.3602 -0.0453 -0.5192 1.9053
23 C :fyyz -0.3163 -0.3234 0.0017 0.3602 -0.0453 -0.5192 1.9053
24 C :fzzz -0.3492 -0.1957 0.0000 0.3012 -0.0145 -0.5762 1.9174
25 C :g500 0.0075 -0.0026 -0.0964 -0.0120 -0.0050 0.0456 0.0475
26 C :g500 0.0149 -0.0053 0.0000 -0.0241 -0.0099 0.0911 0.0949
27 C :g500 -0.0030 0.0100 -0.0961 0.0126 0.0377 -0.0332 -0.0698
28 C :g500 0.0075 -0.0026 0.0964 -0.0120 -0.0050 0.0456 0.0475
29 C :g500 -0.0030 0.0100 0.0961 0.0126 0.0377 -0.0332 -0.0698
30 C :g500 -0.0138 0.0259 -0.0000 0.0116 0.0481 -0.0838 -0.1200
31 O :s 0.0247 0.0542 -0.0000 0.1204 -0.0304 0.0333 0.0024
32 O :s -0.0532 0.0309 -0.0000 0.1635 -0.0256 0.1200 -0.0044
33 O :s -0.2921 -0.4919 0.0000 -1.4131 0.4389 -0.4558 -0.1827
34 O :s -0.4017 -0.0316 -0.0000 -1.8752 0.5958 -0.7435 -1.0207
35 O :s 2.8692 0.0500 -0.0000 12.1000 -3.9752 5.8890 8.0692
36 O :pz 0.4943 -0.3583 -0.0000 0.2407 0.1432 -0.3808 -0.3403
37 O :pz 0.0259 0.3538 0.0000 -0.5878 -0.1324 0.5062 0.6624
38 O :pz -0.1036 -1.6029 0.0000 2.3345 0.5416 -1.9583 -2.4060
39 O :pz -0.1825 2.3831 -0.0000 -3.5053 0.1779 -0.6298 -2.5356
40 O :dxx -0.0112 -0.0186 -0.0037 -0.0475 0.0123 -0.0133 -0.0039
41 O :dyy -0.0112 -0.0186 0.0037 -0.0475 0.0123 -0.0133 -0.0039
42 O :dzz -0.0072 -0.0219 0.0000 -0.0492 0.0126 -0.0117 0.0020
43 O :dxx -0.0219 -0.0463 0.0084 -0.0901 0.0290 -0.0263 -0.0009
44 O :dyy -0.0219 -0.0463 -0.0084 -0.0901 0.0290 -0.0263 -0.0009
45 O :dzz -0.0190 -0.0031 0.0000 -0.1195 0.0480 -0.0593 -0.0682
46 O :dxx -0.3001 -0.2885 -0.0219 -1.4059 0.4280 -0.4793 -0.3610
47 O :dyy -0.3001 -0.2885 0.0219 -1.4059 0.4280 -0.4793 -0.3610
48 O :dzz -0.2047 -0.6425 0.0000 -1.1784 0.3665 -0.3794 -0.2611
49 O :fxxz -0.0002 0.0161 0.0008 -0.0129 -0.0010 0.0062 0.0076
50 O :fyyz -0.0002 0.0161 -0.0008 -0.0129 -0.0010 0.0062 0.0076
51 O :fzzz 0.0005 0.0101 -0.0000 -0.0085 -0.0031 0.0074 0.0075
52 O :fxxz 0.0139 0.1905 -0.0011 -0.2472 -0.0536 0.1971 0.2320
53 O :fyyz 0.0139 0.1905 0.0011 -0.2472 -0.0536 0.1971 0.2320
54 O :fzzz 0.0033 0.2309 -0.0000 -0.2749 -0.0410 0.1895 0.2279
55 O :g500 -0.0037 -0.0063 -0.0010 -0.0155 0.0050 -0.0052 -0.0011
56 O :g500 -0.0073 -0.0127 0.0000 -0.0310 0.0099 -0.0104 -0.0021
57 O :g500 -0.0059 -0.0091 -0.0014 -0.0352 0.0084 -0.0089 -0.0088
58 O :g500 -0.0037 -0.0063 0.0010 -0.0155 0.0050 -0.0052 -0.0011
59 O :g500 -0.0059 -0.0091 0.0014 -0.0352 0.0084 -0.0089 -0.0088
60 O :g500 -0.0026 -0.0068 0.0000 -0.0172 0.0030 -0.0029 0.0020
Orbital 15
10 C :dxx 0.0258
11 C :dyy -0.0258
13 C :dxx -0.1329
14 C :dyy 0.1329
16 C :dxx 0.1565
17 C :dyy -0.1565
19 C :fxxz 0.0119
20 C :fyyz -0.0119
22 C :fxxz -0.1033
23 C :fyyz 0.1033
25 C :g500 0.0116
27 C :g500 0.0114
28 C :g500 -0.0116
29 C :g500 -0.0114
40 O :dxx -0.0402
41 O :dyy 0.0402
43 O :dxx 0.1260
44 O :dyy -0.1260
46 O :dxx -0.5073
47 O :dyy 0.5073
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3213 -0.7918 0.5314 0.1458 0.0178 1.2238 0.1036
2 C :px -0.0029 -0.0709 -1.0322 0.1239 -0.0988 2.8977 -0.4756
3 C :px 0.0368 0.3649 4.7536 -0.6044 0.4565 -12.2811 1.9572
4 C :px -0.0078 -0.3665 -2.0118 -0.4622 -0.7161 1.3049 0.0705
5 C :dxz -0.0035 0.0051 0.0137 0.1128 -0.3963 -0.0250 0.4617
6 C :dxz -0.0169 -0.0147 -0.0576 -0.5652 2.0373 0.1503 -2.8010
7 C :dxz -0.0314 0.0256 0.0295 0.2658 -1.6084 -0.0525 1.2291
8 C :fxxx -0.0005 -0.0030 -0.0264 0.0036 -0.0031 0.0657 -0.0113
9 C :fxyy -0.0005 -0.0030 -0.0264 0.0036 -0.0031 0.0657 -0.0113
10 C :fxzz -0.0012 -0.0015 -0.0268 0.0075 0.0012 0.0620 -0.0029
11 C :fxxx -0.0032 -0.0408 -0.4878 0.0707 -0.0429 1.3218 -0.1740
12 C :fxyy -0.0032 -0.0408 -0.4878 0.0707 -0.0429 1.3218 -0.1740
13 C :fxzz -0.0099 -0.0352 -0.4890 0.0504 -0.0706 1.3377 -0.2977
14 C :g500 0.0002 0.0021 0.0060 0.0547 -0.1867 -0.0137 0.2300
15 C :g500 0.0002 0.0021 0.0060 0.0547 -0.1867 -0.0137 0.2300
16 C :g500 -0.0006 0.0019 0.0060 0.0523 -0.1900 -0.0127 0.2458
17 O :px -0.8416 0.4164 0.0047 -0.6743 -0.0481 0.1379 0.1799
18 O :px -0.0001 0.0624 0.0383 1.2545 0.3966 -0.1510 0.2108
19 O :px 0.0310 -0.2466 -0.1344 -4.8044 -1.5089 0.5761 -0.7272
20 O :px -0.0517 0.1974 0.1418 1.9686 1.4038 -0.2222 -0.7509
21 O :dxz 0.0024 0.0008 -0.0024 0.0009 0.0055 0.0027 0.0549
22 O :dxz 0.0040 0.0038 0.0026 0.0026 0.0157 -0.0018 -0.1257
23 O :dxz 0.0203 0.0078 -0.0073 -0.0084 -0.0528 -0.0076 1.0676
24 O :fxxx -0.0004 0.0012 0.0001 0.0207 0.0068 -0.0016 0.0031
25 O :fxyy -0.0004 0.0012 0.0001 0.0207 0.0068 -0.0016 0.0031
26 O :fxzz -0.0009 0.0011 0.0004 0.0193 0.0034 -0.0012 0.0025
27 O :fxxx -0.0032 0.0278 0.0123 0.5287 0.1641 -0.0562 0.0873
28 O :fxyy -0.0032 0.0278 0.0123 0.5287 0.1641 -0.0562 0.0873
29 O :fxzz -0.0071 0.0273 0.0176 0.5357 0.1713 -0.0631 0.0935
Orbital 8 9 10 11
1 C :px 0.0322 0.0000 0.0683 -1.0300
2 C :px -0.1953 -0.0000 0.0500 2.5346
3 C :px 0.9518 -0.0000 -0.0111 -11.7259
4 C :px -0.0119 -0.0000 0.4733 1.3386
5 C :dxz -0.8746 -0.0000 0.5633 0.0161
6 C :dxz 5.3055 -0.0000 -3.5113 -0.1476
7 C :dxz -0.8324 -0.0000 0.9541 0.0463
8 C :fxxx -0.0081 -0.0229 0.0026 0.0959
9 C :fxyy -0.0081 0.0686 0.0026 0.0959
10 C :fxzz -0.0021 -0.0000 -0.0385 0.1012
11 C :fxxx -0.0976 0.2150 -0.0978 1.6996
12 C :fxyy -0.0976 -0.6450 -0.0978 1.6996
13 C :fxzz -0.1662 0.0000 0.2583 1.6547
14 C :g500 -0.4513 0.0004 0.2860 0.0096
15 C :g500 -0.4513 -0.0011 0.2860 0.0096
16 C :g500 -0.4488 -0.0000 0.2934 0.0130
17 O :px -0.3646 0.0000 -0.5293 -0.0795
18 O :px -1.9231 -0.0000 -3.2296 -0.4954
19 O :px 7.1250 0.0000 11.8887 1.7909
20 O :px -0.6878 0.0000 -1.7040 -0.2543
21 O :dxz 0.0344 0.0000 -0.0098 0.0052
22 O :dxz -0.1034 -0.0000 0.0591 -0.0379
23 O :dxz 0.5647 -0.0000 0.1959 0.0655
24 O :fxxx -0.0297 -0.0009 -0.0524 -0.0058
25 O :fxyy -0.0297 0.0028 -0.0524 -0.0058
26 O :fxzz -0.0337 -0.0000 -0.0424 -0.0049
27 O :fxxx -0.8208 0.0074 -1.3518 -0.1932
28 O :fxyy -0.8208 -0.0221 -1.3518 -0.1932
29 O :fxzz -0.7946 0.0000 -1.4240 -0.1927
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3213 -0.7918 0.5314 0.1458 0.0178 1.2238 0.1036
2 C :py -0.0029 -0.0709 -1.0322 0.1239 -0.0988 2.8977 -0.4756
3 C :py 0.0368 0.3649 4.7536 -0.6044 0.4565 -12.2811 1.9572
4 C :py -0.0078 -0.3665 -2.0118 -0.4622 -0.7161 1.3049 0.0705
5 C :dyz -0.0035 0.0051 0.0137 0.1128 -0.3963 -0.0250 0.4617
6 C :dyz -0.0169 -0.0147 -0.0576 -0.5652 2.0373 0.1503 -2.8010
7 C :dyz -0.0314 0.0256 0.0295 0.2658 -1.6084 -0.0525 1.2291
8 C :fxxy -0.0005 -0.0030 -0.0264 0.0036 -0.0031 0.0657 -0.0113
9 C :fyyy -0.0005 -0.0030 -0.0264 0.0036 -0.0031 0.0657 -0.0113
10 C :fyzz -0.0012 -0.0015 -0.0268 0.0075 0.0012 0.0620 -0.0029
11 C :fxxy -0.0032 -0.0408 -0.4878 0.0707 -0.0429 1.3218 -0.1740
12 C :fyyy -0.0032 -0.0408 -0.4878 0.0707 -0.0429 1.3218 -0.1740
13 C :fyzz -0.0099 -0.0352 -0.4890 0.0504 -0.0706 1.3377 -0.2977
14 C :g500 0.0002 0.0021 0.0060 0.0547 -0.1867 -0.0137 0.2300
15 C :g500 0.0002 0.0021 0.0060 0.0547 -0.1867 -0.0137 0.2300
16 C :g500 -0.0006 0.0019 0.0060 0.0523 -0.1900 -0.0127 0.2458
17 O :py -0.8416 0.4164 0.0047 -0.6743 -0.0481 0.1379 0.1799
18 O :py -0.0001 0.0624 0.0383 1.2545 0.3966 -0.1510 0.2108
19 O :py 0.0310 -0.2466 -0.1344 -4.8044 -1.5089 0.5761 -0.7272
20 O :py -0.0517 0.1974 0.1418 1.9686 1.4038 -0.2222 -0.7509
21 O :dyz 0.0024 0.0008 -0.0024 0.0009 0.0055 0.0027 0.0549
22 O :dyz 0.0040 0.0038 0.0026 0.0026 0.0157 -0.0018 -0.1257
23 O :dyz 0.0203 0.0078 -0.0073 -0.0084 -0.0528 -0.0076 1.0676
24 O :fxxy -0.0004 0.0012 0.0001 0.0207 0.0068 -0.0016 0.0031
25 O :fyyy -0.0004 0.0012 0.0001 0.0207 0.0068 -0.0016 0.0031
26 O :fyzz -0.0009 0.0011 0.0004 0.0193 0.0034 -0.0012 0.0025
27 O :fxxy -0.0032 0.0278 0.0123 0.5287 0.1641 -0.0562 0.0873
28 O :fyyy -0.0032 0.0278 0.0123 0.5287 0.1641 -0.0562 0.0873
29 O :fyzz -0.0071 0.0273 0.0176 0.5357 0.1713 -0.0631 0.0935
Orbital 8 9 10 11
1 C :py 0.0322 0.0000 0.0683 -1.0300
2 C :py -0.1953 -0.0000 0.0500 2.5346
3 C :py 0.9518 0.0000 -0.0111 -11.7259
4 C :py -0.0119 -0.0000 0.4733 1.3386
5 C :dyz -0.8746 -0.0000 0.5633 0.0161
6 C :dyz 5.3055 0.0000 -3.5113 -0.1476
7 C :dyz -0.8324 -0.0000 0.9541 0.0463
8 C :fxxy -0.0081 0.0686 0.0026 0.0959
9 C :fyyy -0.0081 -0.0229 0.0026 0.0959
10 C :fyzz -0.0021 0.0000 -0.0385 0.1012
11 C :fxxy -0.0976 -0.6450 -0.0978 1.6996
12 C :fyyy -0.0976 0.2150 -0.0978 1.6996
13 C :fyzz -0.1662 -0.0000 0.2583 1.6547
14 C :g500 -0.4513 -0.0011 0.2860 0.0096
15 C :g500 -0.4513 0.0004 0.2860 0.0096
16 C :g500 -0.4488 -0.0000 0.2934 0.0130
17 O :py -0.3646 -0.0000 -0.5293 -0.0795
18 O :py -1.9231 0.0000 -3.2296 -0.4954
19 O :py 7.1250 0.0000 11.8887 1.7909
20 O :py -0.6878 0.0000 -1.7040 -0.2543
21 O :dyz 0.0344 0.0000 -0.0098 0.0052
22 O :dyz -0.1034 -0.0000 0.0591 -0.0379
23 O :dyz 0.5647 0.0000 0.1959 0.0655
24 O :fxxy -0.0297 0.0028 -0.0524 -0.0058
25 O :fyyy -0.0297 -0.0009 -0.0524 -0.0058
26 O :fyzz -0.0337 -0.0000 -0.0424 -0.0049
27 O :fxxy -0.8208 -0.0221 -1.3518 -0.1932
28 O :fyyy -0.8208 0.0074 -1.3518 -0.1932
29 O :fyzz -0.7946 0.0000 -1.4240 -0.1927
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4009 -0.0516 -1.1503 0.1354 0.8428 2.5421 -0.2765
2 C :dxy 2.0697 0.2658 6.9504 -0.8058 -3.7282 -11.5735 1.2604
3 C :dxy -1.3002 -0.3130 -1.2301 0.2498 0.3984 1.0075 -0.2472
4 C :fxyz -0.0003 -0.0239 -0.0061 -0.1036 -0.0171 0.0108 -0.0132
5 C :fxyz -0.0034 0.2067 0.0797 1.0460 0.2956 -0.1294 -0.1316
6 C :g500 -0.1929 -0.0232 -0.5926 0.0693 0.4207 1.2073 -0.1333
7 C :g500 -0.1929 -0.0232 -0.5926 0.0693 0.4207 1.2073 -0.1333
8 C :g500 -0.1922 -0.0228 -0.5951 0.0655 0.2855 1.2774 -0.0979
9 O :dxy -0.0074 0.0804 -0.0052 -0.0179 0.0170 0.0052 -0.0147
10 O :dxy 0.0168 -0.2519 0.0284 0.0337 -0.2223 -0.0510 -0.9812
11 O :dxy -0.0437 1.0147 0.0098 -0.4894 0.0210 0.0409 0.7906
12 O :fxyz 0.0016 -0.0006 0.0035 0.0059 -0.0803 0.0336 0.0127
13 O :fxyz -0.0023 -0.0040 -0.0308 -0.0713 0.9274 -0.4049 -0.1449
14 O :g500 -0.0019 0.0157 -0.0022 0.0009 0.0038 0.0013 -0.0353
15 O :g500 -0.0019 0.0157 -0.0022 0.0009 0.0038 0.0013 -0.0353
16 O :g500 -0.0028 0.0155 -0.0025 -0.0011 0.0016 0.0048 -0.0388
Orbital 8 9 10
1 C :dxy -0.0000 -0.0878 0.0010
2 C :dxy 0.0000 0.3991 -0.0763
3 C :dxy -0.0000 0.0384 0.0555
4 C :fxyz -0.0000 0.1404 -1.1864
5 C :fxyz 0.0000 0.0867 0.6237
6 C :g500 -0.2887 -0.1479 -0.0075
7 C :g500 0.2887 -0.1479 -0.0075
8 C :g500 -0.0000 0.6034 0.1071
9 O :dxy -0.0000 -0.0126 0.0318
10 O :dxy 0.0000 0.0923 -0.0830
11 O :dxy 0.0000 -0.1955 -0.1637
12 O :fxyz -0.0000 -0.0127 -0.0007
13 O :fxyz 0.0000 0.4027 0.1442
14 O :g500 -0.0009 -0.0095 0.0152
15 O :g500 0.0009 -0.0095 0.0152
16 O :g500 0.0000 0.0466 0.0241
Total CPU time used in SIRIUS : 2.95 seconds
Total wall time used in SIRIUS : 1.04 seconds
Date and time (Linux) : Sat Jan 25 13:32:24 2020
Host name : nazare054.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6444
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5183
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -112.9985400241136801
Iter. 1: Coupled cluster CC2 energy : -112.9911516643454519
Iter. 2: Coupled cluster CC2 energy : -113.0272287826613962
Iter. 3: Coupled cluster CC2 energy : -113.0735704016428400
Iter. 4: Coupled cluster CC2 energy : -113.0753646764606657
Iter. 5: Coupled cluster CC2 energy : -113.0720480496047173
Iter. 6: Coupled cluster CC2 energy : -113.0741005304761728
Iter. 7: Coupled cluster CC2 energy : -113.0737473152054093
Iter. 8: Coupled cluster CC2 energy : -113.0737869322775140
Iter. 9: Coupled cluster CC2 energy : -113.0737892664492392
Iter. 10: Coupled cluster CC2 energy : -113.0737603564062539
Iter. 11: Coupled cluster CC2 energy : -113.0737571683778668
Iter. 12: Coupled cluster CC2 energy : -113.0737444674985142
Iter. 13: Coupled cluster CC2 energy : -113.0737413918896834
Iter. 14: Coupled cluster CC2 energy : -113.0737402927694859
Iter. 15: Coupled cluster CC2 energy : -113.0737399450841849
Iter. 16: Coupled cluster CC2 energy : -113.0737398906753981
Iter. 17: Coupled cluster CC2 energy : -113.0737398996212448
CC2 energy converged to within 0.10D-07 is -113.073739899621
Final 2-norm of the CC vector function: 1.92823584D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5409598262
Total MP2 energy: -112.9985400241
Total CC2 energy: -113.0737398996
+--------------------------------------------+
! 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: 59270
Converging for 2 roots.
Start vector guessed from diagonal
... selected element no.197
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2001543382 5.4464765972
2 0.2210373123 6.0147312301
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.873585561454121
@@ 1 2 -112.852702587306666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6363 %
Double Excitation Contribution : 9.3637 %
||T1||/||T2|| : 3.1112
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 | 166 | | 0.657370 |
| 3 3 | 1 1 | 197 | | -0.657370 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.144460 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.072575 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.144460 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.072575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190406
Printed all double excitations greater than 0.061200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2251 %
Double Excitation Contribution : 15.7749 %
||T1||/||T2|| : 2.3107
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 | 166 | | 0.603667 |
| 3 3 | 1 1 | 197 | | 0.603667 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.144322 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.241606 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.144322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9104
Printed all single excitations greater than 0.183548
Printed all double excitations greater than 0.079435
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 2 roots.
Start vector guessed from diagonal
... selected element no.197
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1434482620 3.9034257715
2 0.1686615927 4.5895153994
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.930291637621337
@@ 1 2 -112.905078306957748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5377 %
Double Excitation Contribution (+/-): 1.6733 % / 0.7890 %
||T1||/||T2|| : 6.2939
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 | 166 | | 0.679063 |
| 3 3 | 1 1 | 197 | | 0.679063 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.101000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197522
Printed all double excitations greater than 0.031383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0417 %
Double Excitation Contribution (+/-): 0.4906 % / 2.4677 %
||T1||/||T2|| : 5.7274
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 | 166 | | -0.679799 |
| 3 3 | 1 1 | 197 | | 0.679799 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.117348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197019
Printed all double excitations greater than 0.034400
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 2 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2115025978 5.7552784491
2 0.3892151775 10.5910837351
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.862237301858514
@@ 2 2 -112.684524722129979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6215 %
Double Excitation Contribution : 8.3785 %
||T1||/||T2|| : 3.3069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.934496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.110575 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.067708 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.066019 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.076186 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.130941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191438
Printed all double excitations greater than 0.057891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6559 %
Double Excitation Contribution : 8.3441 %
||T1||/||T2|| : 3.3143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.756106 |
| 1 2 | 2 1 | 95 | | -0.400339 |
| 1 2 | 3 1 | 96 | | 0.385127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.061222 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.141642 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.116563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.191474
Printed all double excitations greater than 0.057772
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 2 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1695180733 4.6128214228
2 0.3354301255 9.1275180214
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.904221826330669
@@ 2 2 -112.738309774090865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0138 %
Double Excitation Contribution (+/-): 0.5752 % / 1.4110 %
||T1||/||T2|| : 7.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.943486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.041641 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.054178 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.040904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.198004
Printed all double excitations greater than 0.028187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6074 %
Double Excitation Contribution (+/-): 0.8518 % / 2.5408 %
||T1||/||T2|| : 5.3363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.414328 |
| 1 2 | 3 1 | 96 | | 0.258126 |
| 2 1 | 1 2 | 32 | | 0.793448 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.060846 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.077929 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.064905 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.039791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036838
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 2 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2115025978 5.7552784491
2 0.3892151775 10.5910837351
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.862237301858514
@@ 3 2 -112.684524722129979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6215 %
Double Excitation Contribution : 8.3785 %
||T1||/||T2|| : 3.3069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.934496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.130941 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.076186 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.066019 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.110575 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.067708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191438
Printed all double excitations greater than 0.057891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6559 %
Double Excitation Contribution : 8.3441 %
||T1||/||T2|| : 3.3143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.756106 |
| 1 3 | 2 1 | 111 | | -0.400339 |
| 1 3 | 3 1 | 112 | | 0.385127 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.141642 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.061222 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.116563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.191474
Printed all double excitations greater than 0.057772
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 2 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1695180733 4.6128214228
2 0.3354301255 9.1275180214
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.904221826330669
@@ 3 2 -112.738309774090865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0138 %
Double Excitation Contribution (+/-): 0.5752 % / 1.4110 %
||T1||/||T2|| : 7.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.943486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.040904 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.054178 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.041641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.198004
Printed all double excitations greater than 0.028187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6074 %
Double Excitation Contribution (+/-): 0.8518 % / 2.5408 %
||T1||/||T2|| : 5.3363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.414328 |
| 1 3 | 3 1 | 112 | | 0.258126 |
| 3 1 | 1 2 | 32 | | 0.793448 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.064905 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.039791 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.077929 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.060846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036838
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 2 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1892111818 5.1486981635
2 0.2001550406 5.4464957117
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.884528717868776
@@ 4 2 -112.873584859007494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8226 %
Double Excitation Contribution : 11.1774 %
||T1||/||T2|| : 2.8190
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 | 80 | | -0.650891 |
| 3 2 | 1 1 | 49 | | 0.650891 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.128267 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.128267 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.128267 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.128267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.188491
Printed all double excitations greater than 0.066865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7749 %
Double Excitation Contribution : 13.2251 %
||T1||/||T2|| : 2.5615
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 | 80 | | 0.643214 |
| 3 2 | 1 1 | 49 | | 0.643214 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.146103 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.136596 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.136596 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.146103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.186306
Printed all double excitations greater than 0.072733
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 2 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1686615927 4.5895153994
2 0.1876082665 5.1050806208
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.905078306958657
@@ 4 2 -112.886131633115639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0417 %
Double Excitation Contribution (+/-): 0.4906 % / 2.4677 %
||T1||/||T2|| : 5.7274
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 | 80 | | 0.679799 |
| 3 2 | 1 1 | 49 | | 0.679799 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.061181 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.056167 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.056167 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.061181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197019
Printed all double excitations greater than 0.034400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3460 %
Double Excitation Contribution (+/-): 0.5354 % / 3.1186 %
||T1||/||T2|| : 5.1349
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 | 80 | | 0.678031 |
| 3 2 | 1 1 | 49 | | -0.678031 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.071609 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.061588 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.061588 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.071609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196312
Printed all double excitations greater than 0.038231
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -113.0737398996212448
Iter. 1: Coupled cluster CCSD energy : -112.8938464008725191
Iter. 2: Coupled cluster CCSD energy : -112.9604778950817376
Iter. 3: Coupled cluster CCSD energy : -112.9803219638457676
Iter. 4: Coupled cluster CCSD energy : -112.9784842247849070
Iter. 5: Coupled cluster CCSD energy : -112.9766309115118190
Iter. 6: Coupled cluster CCSD energy : -112.9758876973413209
Iter. 7: Coupled cluster CCSD energy : -112.9754155148876293
Iter. 8: Coupled cluster CCSD energy : -112.9753804675076623
Iter. 9: Coupled cluster CCSD energy : -112.9753700358896538
Iter. 10: Coupled cluster CCSD energy : -112.9753729247985490
Iter. 11: Coupled cluster CCSD energy : -112.9753645508190090
Iter. 12: Coupled cluster CCSD energy : -112.9753657680895600
Iter. 13: Coupled cluster CCSD energy : -112.9753645326686069
Iter. 14: Coupled cluster CCSD energy : -112.9753642522914845
Iter. 15: Coupled cluster CCSD energy : -112.9753641542200597
Iter. 16: Coupled cluster CCSD energy : -112.9753642440920061
Iter. 17: Coupled cluster CCSD energy : -112.9753642197377275
Iter. 18: Coupled cluster CCSD energy : -112.9753642277840839
CCSD energy converged to within 0.10D-07 is -112.975364227784
Final 2-norm of the CC vector function: 7.77641386D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5409598262
Total RSTAR energy: -113.0737398996
Total CCSD energy: -112.9753642278
+--------------------------------------------+
! 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: 59270
Converging for 2 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 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 0.1370700772 3.7298665348
2 0.2420689715 6.5870317875
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.838294150569240
@@ 1 2 -112.733295256330052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2398 %
Double Excitation Contribution : 8.7602 %
||T1||/||T2|| : 3.2273
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 | 166 | | 0.661234 |
| 3 3 | 1 1 | 197 | | -0.661234 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.141857 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.141857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.191039
Printed all double excitations greater than 0.059195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0155 %
Double Excitation Contribution : 8.9845 %
||T1||/||T2|| : 3.1828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.274459 |
| 1 1 | 3 3 | 113 | | 0.289152 |
| 2 2 | 1 1 | 166 | | 0.582376 |
| 3 3 | 1 1 | 197 | | 0.582376 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.120981 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.126770 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.120981 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.072816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.190804
Printed all double excitations greater than 0.059948
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 2 roots.
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 4 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 0.0893624924 2.4316771155
2 0.1146213778 3.1190063503
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.886001735352750
@@ 1 2 -112.860742849973022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2331 %
Double Excitation Contribution (+/-): 0.9045 % / 0.8625 %
||T1||/||T2|| : 7.4562
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 | 166 | | 0.681876 |
| 3 3 | 1 1 | 197 | | 0.681876 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.066842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7655 %
Double Excitation Contribution (+/-): 0.2887 % / 1.9458 %
||T1||/||T2|| : 6.6146
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 | 166 | | -0.683704 |
| 3 3 | 1 1 | 197 | | 0.683704 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.094922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029896
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 2 roots.
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 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 0.1750488097 4.7633204171
2 0.3311902560 9.0121453016
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.800315418054353
@@ 2 2 -112.644173971822738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0414 %
Double Excitation Contribution : 6.9586 %
||T1||/||T2|| : 3.6566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.939739 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.057400 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.064893 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.064563 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.111311 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.076811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.192916
Printed all double excitations greater than 0.052758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8474 %
Double Excitation Contribution : 9.1526 %
||T1||/||T2|| : 3.1505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.688543 |
| 1 2 | 2 1 | 95 | | -0.411540 |
| 1 2 | 3 1 | 96 | | 0.480313 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.073992 |
| 2 1 1 1 | 21 23 3 3 | 83 133 | 21731 | -0.086538 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.124298 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.066653 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.071673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.190628
Printed all double excitations greater than 0.060506
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 2 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 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 0.1302324460 3.5438051239
2 0.2912384665 7.9250018091
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.845131781814771
@@ 2 2 -112.684125761268135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4662 %
Double Excitation Contribution (+/-): 0.2525 % / 1.2812 %
||T1||/||T2|| : 8.0124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.950977 |
| 2 1 | 2 3 | 64 | | -0.207666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.036399 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.046207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7307 %
Double Excitation Contribution (+/-): 0.2492 % / 2.0202 %
||T1||/||T2|| : 6.5625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.654610 |
| 1 2 | 2 1 | 95 | | -0.387503 |
| 1 2 | 3 1 | 96 | | 0.500166 |
| 2 1 | 1 2 | 32 | | 0.331465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.032501 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | -0.033110 |
| 2 1 1 1 | 21 23 3 3 | 83 133 | (-) 21731 | 0.042111 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.056447 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.036259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197718
Printed all double excitations greater than 0.030129
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 2 roots.
Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 10 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 0.1750488097 4.7633204171
2 0.3311902560 9.0121453016
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.800315418054353
@@ 3 2 -112.644173971822738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0414 %
Double Excitation Contribution : 6.9586 %
||T1||/||T2|| : 3.6566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.939739 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.076811 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.111311 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.064563 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.057400 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.064893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.192916
Printed all double excitations greater than 0.052758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8474 %
Double Excitation Contribution : 9.1526 %
||T1||/||T2|| : 3.1505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.688543 |
| 1 3 | 2 1 | 111 | | -0.411540 |
| 1 3 | 3 1 | 112 | | 0.480313 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.066653 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.124298 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.073992 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.071673 |
| 1 1 3 1 | 29 45 1 3 | 138 155 | 25394 | -0.086538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.190628
Printed all double excitations greater than 0.060506
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 2 roots.
Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 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 0.1302324460 3.5438051239
2 0.2912384665 7.9250018091
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.845131781814771
@@ 3 2 -112.684125761268135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4662 %
Double Excitation Contribution (+/-): 0.2525 % / 1.2812 %
||T1||/||T2|| : 8.0124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.950977 |
| 3 1 | 2 3 | 64 | | -0.207666 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.046207 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.036399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7307 %
Double Excitation Contribution (+/-): 0.2492 % / 2.0202 %
||T1||/||T2|| : 6.5625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.654610 |
| 1 3 | 2 1 | 111 | | -0.387503 |
| 1 3 | 3 1 | 112 | | 0.500166 |
| 3 1 | 1 2 | 32 | | 0.331465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.056447 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | -0.033110 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.032501 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.036259 |
| 1 1 3 1 | 29 45 1 3 | 138 155 | (-) 25394 | 0.042111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197718
Printed all double excitations greater than 0.030129
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 2 roots.
Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 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 0.1343019908 3.6545430708
2 0.1370708614 3.7298878743
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.841062237021902
@@ 4 2 -112.838293366358002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4917 %
Double Excitation Contribution : 9.5083 %
||T1||/||T2|| : 3.0850
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 | 80 | | -0.658568 |
| 3 2 | 1 1 | 49 | | 0.658568 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.117142 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.117142 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.117142 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.117142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.190254
Printed all double excitations greater than 0.061671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5468 %
Double Excitation Contribution : 12.4532 %
||T1||/||T2|| : 2.6514
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 | 80 | | 0.647714 |
| 3 2 | 1 1 | 49 | | 0.647714 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.145604 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.132306 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.132306 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.145604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.187133
Printed all double excitations greater than 0.070578
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 2 roots.
Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 16 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 0.1146213778 3.1190063503
2 0.1286700335 3.5012897172
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.860742849973022
@@ 4 2 -112.846694194310714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7655 %
Double Excitation Contribution (+/-): 0.2887 % / 1.9458 %
||T1||/||T2|| : 6.6146
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 | 80 | | 0.683704 |
| 3 2 | 1 1 | 49 | | 0.683704 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.053213 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.041709 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.041709 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.053213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0104 %
Double Excitation Contribution (+/-): 0.2685 % / 2.7211 %
||T1||/||T2|| : 5.6965
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 | 80 | | 0.682025 |
| 3 2 | 1 1 | 49 | | -0.682025 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.068490 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.049730 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.049730 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.068490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034581
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -112.9753642277840839
Iter. 1: Coupled cluster CC3 energy : -113.0420377610085580
Iter. 2: Coupled cluster CC3 energy : -113.0331344887085407
Iter. 3: Coupled cluster CC3 energy : -113.0394880159305586
Iter. 4: Coupled cluster CC3 energy : -113.0431067386136306
Iter. 5: Coupled cluster CC3 energy : -113.0428797580910185
Iter. 6: Coupled cluster CC3 energy : -113.0430552770359611
Iter. 7: Coupled cluster CC3 energy : -113.0431106378656807
Iter. 8: Coupled cluster CC3 energy : -113.0431172562833382
Iter. 9: Coupled cluster CC3 energy : -113.0431175385956237
Iter. 10: Coupled cluster CC3 energy : -113.0431175402057420
CC3 energy converged to within 0.10D-07 is -113.043117540206
Final 2-norm of the CC vector function: 2.87681270D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5409598262
Total RSTAR energy: -112.9753642278
Total CC3 energy: -113.0431175402
+--------------------------------------------+
! 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: 59270
Converging for 2 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 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= 0.242069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1612823300 4.3887154479
2 0.2499577106 6.8016952983
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.881835210204756
@@ 1 2 -112.793159829645305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7545 %
Double Excitation Contribution : 14.2455 %
||T1||/||T2|| : 2.4535
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 | 166 | | 0.640942 |
| 3 3 | 1 1 | 197 | | -0.640942 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.196620 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.094672 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.196620 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.094672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.185207
Printed all double excitations greater than 0.075486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5423 %
Double Excitation Contribution : 27.4577 %
||T1||/||T2|| : 1.6254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.280790 |
| 1 1 | 2 3 | 112 | | -0.198533 |
| 1 1 | 3 3 | 113 | | 0.288439 |
| 2 2 | 1 1 | 166 | | 0.487726 |
| 3 3 | 1 1 | 197 | | 0.487726 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.217599 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.107423 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.295520 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.217599 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.107423 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.111927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.170344
Printed all double excitations greater than 0.104800
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161166 4.385547
2 0.250064 6.804578
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161165 4.385525
2 0.250059 6.804452
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.793058522124227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6838 %
Double Excitation Contribution : 14.3162 %
||T1||/||T2|| : 2.4464
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 | 166 | | 0.640665 |
| 3 3 | 1 1 | 197 | | -0.640665 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.197291 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.095030 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.197291 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.095030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.185131
Printed all double excitations greater than 0.075673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.0214 %
Double Excitation Contribution : 27.9786 %
||T1||/||T2|| : 1.6044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.280972 |
| 1 1 | 2 3 | 112 | | -0.198856 |
| 1 1 | 3 3 | 113 | | 0.288398 |
| 2 2 | 1 1 | 166 | | 0.484819 |
| 3 3 | 1 1 | 197 | | 0.484819 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.219369 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.108525 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.300487 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.219369 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.108525 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.110928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.169731
Printed all double excitations greater than 0.105790
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162374 4.418434
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162358 4.417973
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.880760016446530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4070 %
Double Excitation Contribution : 13.5930 %
||T1||/||T2|| : 2.5213
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 | 166 | | 0.643499 |
| 3 3 | 1 1 | 197 | | -0.643499 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.190250 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.091344 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.190250 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.091344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.185911
Printed all double excitations greater than 0.073737
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 2 roots.
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 4 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= 0.114621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1210805449 3.2947692273
2 0.1441105807 3.9214483807
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.922036995318692
@@ 1 2 -112.899006959484652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0771 %
Double Excitation Contribution (+/-): 1.9046 % / 1.0183 %
||T1||/||T2|| : 5.7630
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 | 166 | | 0.677744 |
| 3 3 | 1 1 | 197 | | 0.677744 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.108913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197055
Printed all double excitations greater than 0.034193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1380 %
Double Excitation Contribution (+/-): 0.3096 % / 3.5525 %
||T1||/||T2|| : 4.9893
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 | 166 | | -0.678003 |
| 3 3 | 1 1 | 197 | | 0.678003 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.143795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196100
Printed all double excitations greater than 0.039304
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121157 3.296843
2 0.144011 3.918752
Converged root to diff. 0.000099 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.899106059760427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0058 %
Double Excitation Contribution (+/-): 1.9748 % / 1.0194 %
||T1||/||T2|| : 5.6919
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 | 166 | | 0.677463 |
| 3 3 | 1 1 | 197 | | 0.677463 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.111542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196983
Printed all double excitations greater than 0.034608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0476 %
Double Excitation Contribution (+/-): 0.3101 % / 3.6422 %
||T1||/||T2|| : 4.9296
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 | 166 | | -0.677652 |
| 3 3 | 1 1 | 197 | | 0.677652 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.146371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196008
Printed all double excitations greater than 0.039761
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121100 3.295303
Converged root to diff. 0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.922017369279672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0620 %
Double Excitation Contribution (+/-): 1.9195 % / 1.0185 %
||T1||/||T2|| : 5.7478
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 | 166 | | 0.677680 |
| 3 3 | 1 1 | 197 | | 0.677680 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.109476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034281
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 2 roots.
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 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= 0.331190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1875370779 5.1031434797
2 0.3343590984 9.0983738906
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.855580462330920
@@ 2 2 -112.708758441809252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3860 %
Double Excitation Contribution : 10.6140 %
||T1||/||T2|| : 2.9020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.925485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.092829 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.080553 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.072306 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.142636 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.117042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.189088
Printed all double excitations greater than 0.065158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8252 %
Double Excitation Contribution : 61.1748 %
||T1||/||T2|| : 0.7967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.295461 |
| 1 2 | 2 1 | 95 | | -0.142898 |
| 1 2 | 3 1 | 96 | | 0.185887 |
| 2 1 | 1 2 | 32 | | -0.472317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.270597 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.525151 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.201138 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.322482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.124620
Printed all double excitations greater than 0.156429
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187512 5.102462
2 0.334197 9.093966
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187514 5.102515
2 0.334207 9.094245
Converged root to diff. -0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.708910176997463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3633 %
Double Excitation Contribution : 10.6367 %
||T1||/||T2|| : 2.8985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.925369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.092978 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.080836 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.072316 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.142903 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.117181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.189064
Printed all double excitations greater than 0.065228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6136 %
Double Excitation Contribution : 61.3864 %
||T1||/||T2|| : 0.7931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.293115 |
| 1 2 | 2 1 | 95 | | -0.141385 |
| 1 2 | 3 1 | 96 | | 0.184263 |
| 2 1 | 1 2 | 32 | | -0.472619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.271798 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.526367 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.200829 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.322930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.124280
Printed all double excitations greater than 0.156699
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188700 5.134792
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188686 5.134416
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.854431201227001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2060 %
Double Excitation Contribution : 9.7940 %
||T1||/||T2|| : 3.0349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.929663 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.087329 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.070214 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.071825 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.132684 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.111599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.189954
Printed all double excitations greater than 0.062591
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 2 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 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= 0.291238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1416462639 3.8543909082
2 0.2889450803 7.8625955962
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.901471276332614
@@ 2 2 -112.754172459882682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4309 %
Double Excitation Contribution (+/-): 0.4407 % / 2.1285 %
||T1||/||T2|| : 6.1582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.212805 |
| 2 1 | 1 3 | 63 | | 0.939763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.043950 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.062180 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.059126 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.041647 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.037865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.032057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8818 %
Double Excitation Contribution (+/-): 4.1834 % / 18.9348 %
||T1||/||T2|| : 1.8236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.180247 |
| 2 1 | 1 2 | 32 | | 0.764862 |
| 2 1 | 1 3 | 63 | | -0.275143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.180756 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.237178 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.153761 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.258590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.175365
Printed all double excitations greater than 0.096163
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141665 3.854909
2 0.289048 7.865383
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141665 3.854892
2 0.289046 7.865341
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.754071550658296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4323 %
Double Excitation Contribution (+/-): 0.4403 % / 2.1274 %
||T1||/||T2|| : 6.1600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.212717 |
| 2 1 | 1 3 | 63 | | 0.939789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.043920 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.062154 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.059095 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.041629 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.037877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9350 %
Double Excitation Contribution (+/-): 4.1669 % / 18.8981 %
||T1||/||T2|| : 1.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.180514 |
| 2 1 | 1 2 | 32 | | 0.765254 |
| 2 1 | 1 3 | 63 | | -0.274643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.180341 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.236697 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.153784 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.258375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.175425
Printed all double excitations greater than 0.096052
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143195 3.896544
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143188 3.896347
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.899929420113637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5970 %
Double Excitation Contribution (+/-): 0.4132 % / 1.9898 %
||T1||/||T2|| : 6.3729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.207649 |
| 2 1 | 1 3 | 63 | | 0.941457 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.041581 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.059479 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.055461 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.040284 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.035712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197582
Printed all double excitations greater than 0.031003
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 2 roots.
Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 10 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= 0.331190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1875370779 5.1031434797
2 0.3343590984 9.0983738906
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.855580462330906
@@ 3 2 -112.708758441809238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3860 %
Double Excitation Contribution : 10.6140 %
||T1||/||T2|| : 2.9020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.925485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.117042 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.142636 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.072306 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.092829 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.080553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.189088
Printed all double excitations greater than 0.065158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8252 %
Double Excitation Contribution : 61.1748 %
||T1||/||T2|| : 0.7967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.295461 |
| 1 3 | 2 1 | 111 | | -0.142898 |
| 1 3 | 3 1 | 112 | | 0.185887 |
| 3 1 | 1 2 | 32 | | -0.472317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.201138 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.525151 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.270597 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.322482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.124620
Printed all double excitations greater than 0.156429
Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 10 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187512 5.102462
2 0.334197 9.093966
Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 10 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187514 5.102515
2 0.334207 9.094245
Converged root to diff. -0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.708910176997449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3633 %
Double Excitation Contribution : 10.6367 %
||T1||/||T2|| : 2.8985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.925369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.117181 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.142903 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.072316 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.092978 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.080836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.189064
Printed all double excitations greater than 0.065228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6136 %
Double Excitation Contribution : 61.3864 %
||T1||/||T2|| : 0.7931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.293115 |
| 1 3 | 2 1 | 111 | | -0.141385 |
| 1 3 | 3 1 | 112 | | 0.184263 |
| 3 1 | 1 2 | 32 | | -0.472619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.200829 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.526367 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.271798 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.322930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.124280
Printed all double excitations greater than 0.156699
Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188700 5.134792
Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188686 5.134416
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.854431201226987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2060 %
Double Excitation Contribution : 9.7940 %
||T1||/||T2|| : 3.0349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.929663 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.111599 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.132684 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.071825 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.087329 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.070214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.189954
Printed all double excitations greater than 0.062591
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 2 roots.
Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 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= 0.291238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1416462639 3.8543909082
2 0.2889450803 7.8625955962
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.901471276332600
@@ 3 2 -112.754172459882668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4309 %
Double Excitation Contribution (+/-): 0.4407 % / 2.1285 %
||T1||/||T2|| : 6.1582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.212805 |
| 3 1 | 1 3 | 63 | | 0.939763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.059126 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.062180 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.037865 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.043950 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.041647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.032057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8818 %
Double Excitation Contribution (+/-): 4.1834 % / 18.9348 %
||T1||/||T2|| : 1.8236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.180247 |
| 3 1 | 1 2 | 32 | | 0.764862 |
| 3 1 | 1 3 | 63 | | -0.275143 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.237178 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.180756 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.258590 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.153761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.175365
Printed all double excitations greater than 0.096163
Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141665 3.854909
2 0.289048 7.865383
Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141665 3.854892
2 0.289046 7.865341
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.754071550658281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4323 %
Double Excitation Contribution (+/-): 0.4403 % / 2.1274 %
||T1||/||T2|| : 6.1600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.212717 |
| 3 1 | 1 3 | 63 | | 0.939789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.059095 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.062154 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.037877 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.043920 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.041629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9350 %
Double Excitation Contribution (+/-): 4.1669 % / 18.8981 %
||T1||/||T2|| : 1.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.180514 |
| 3 1 | 1 2 | 32 | | 0.765254 |
| 3 1 | 1 3 | 63 | | -0.274643 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.236697 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.180341 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.258375 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.153784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.175425
Printed all double excitations greater than 0.096052
Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143195 3.896544
Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143188 3.896347
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.899929420113622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5970 %
Double Excitation Contribution (+/-): 0.4132 % / 1.9898 %
||T1||/||T2|| : 6.3729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.207649 |
| 3 1 | 1 3 | 63 | | 0.941457 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.055461 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.059479 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.035712 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.041581 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.040284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197582
Printed all double excitations greater than 0.031003
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 2 roots.
Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 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= 0.137071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1598914269 4.3508670496
2 0.1626791708 4.4267254192
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.883226113294015
@@ 4 2 -112.880438369421285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7042 %
Double Excitation Contribution : 16.2958 %
||T1||/||T2|| : 2.2664
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 | 80 | | -0.633325 |
| 3 2 | 1 1 | 49 | | 0.633325 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.165173 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.165173 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.165173 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.165173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.182980
Printed all double excitations greater than 0.080736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6597 %
Double Excitation Contribution : 19.3403 %
||T1||/||T2|| : 2.0422
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 | 80 | | 0.621761 |
| 3 2 | 1 1 | 49 | | 0.621761 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.188531 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.175330 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.175330 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.188531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.179621
Printed all double excitations greater than 0.087955
Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159656 4.344465
2 0.162353 4.417843
Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159661 4.344601
2 0.162359 4.418001
Converged root to diff. -0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.880758990913577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4245 %
Double Excitation Contribution : 16.5755 %
||T1||/||T2|| : 2.2434
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 | 80 | | -0.632233 |
| 3 2 | 1 1 | 49 | | 0.632233 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.167006 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.167006 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.167006 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.167006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.182674
Printed all double excitations greater than 0.081426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3859 %
Double Excitation Contribution : 19.6141 %
||T1||/||T2|| : 2.0244
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 | 80 | | 0.620670 |
| 3 2 | 1 1 | 49 | | 0.620670 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.190136 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.176973 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.176973 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.190136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.179316
Printed all double excitations greater than 0.088576
Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159691 4.345409
Converged root to diff. -0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.883426692370023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4564 %
Double Excitation Contribution : 16.5436 %
||T1||/||T2|| : 2.2460
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 | 80 | | -0.632358 |
| 3 2 | 1 1 | 49 | | 0.632358 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.166805 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.166805 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.166805 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.166805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.182709
Printed all double excitations greater than 0.081348
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 2 roots.
Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 16 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= 0.128670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1440642791 3.9201884497
2 0.1551597653 4.2221119883
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.899053261100633
@@ 4 2 -112.887957774876057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0959 %
Double Excitation Contribution (+/-): 0.3098 % / 3.5943 %
||T1||/||T2|| : 4.9612
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 | 80 | | 0.677840 |
| 3 2 | 1 1 | 49 | | 0.677840 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.081381 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.063619 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.063619 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.081381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196057
Printed all double excitations greater than 0.039518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0498 %
Double Excitation Contribution (+/-): 0.3036 % / 4.6466 %
||T1||/||T2|| : 4.3819
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 | 80 | | 0.675105 |
| 3 2 | 1 1 | 49 | | -0.675105 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.095787 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.071558 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.071558 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.095787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194987
Printed all double excitations greater than 0.044498
Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 16 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143976 3.917788
2 0.154920 4.215592
Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 16 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143974 3.917720
2 0.154918 4.215533
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.888199563783076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0117 %
Double Excitation Contribution (+/-): 0.3103 % / 3.6780 %
||T1||/||T2|| : 4.9064
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 | 80 | | 0.677513 |
| 3 2 | 1 1 | 49 | | 0.677513 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.082588 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.064800 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.064800 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.082588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195971
Printed all double excitations greater than 0.039942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9558 %
Double Excitation Contribution (+/-): 0.3048 % / 4.7393 %
||T1||/||T2|| : 4.3388
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 | 80 | | 0.674734 |
| 3 2 | 1 1 | 49 | | -0.674734 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.096944 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.072682 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.072682 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.096944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194891
Printed all double excitations greater than 0.044918
Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144016 3.918879
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.899101385261403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0480 %
Double Excitation Contribution (+/-): 0.3099 % / 3.6422 %
||T1||/||T2|| : 4.9298
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 | 80 | | 0.677653 |
| 3 2 | 1 1 | 49 | | 0.677653 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.082060 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.064321 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.064321 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.082060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196008
Printed all double excitations greater than 0.039759
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.5409598262
Total MP2 energy: -112.9985400241
Total CC2 energy: -113.0737398996
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2001543 | 5.44648 | 43928.799 | 90.64 |
| ^1A1 | 2 | 0.2210373 | 6.01473 | 48512.082 | 84.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1434483 | 3.90343 | 31483.254 | 97.54 |
| ^3A1 | 2 | 0.1686616 | 4.58952 | 37016.941 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2115026 | 5.75528 | 46419.454 | 91.62 |
| ^1B1 | 2 | 0.3892152 | 10.59108 | 85422.857 | 91.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1695181 | 4.61282 | 37204.916 | 98.01 |
| ^3B1 | 2 | 0.3354301 | 9.12752 | 73618.402 | 96.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2115026 | 5.75528 | 46419.454 | 91.62 |
| ^1B2 | 2 | 0.3892152 | 10.59108 | 85422.857 | 91.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1695181 | 4.61282 | 37204.916 | 98.01 |
| ^3B2 | 2 | 0.3354301 | 9.12752 | 73618.402 | 96.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1892112 | 5.14870 | 41527.054 | 88.82 |
| ^1A2 | 2 | 0.2001550 | 5.44650 | 43928.953 | 86.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1686616 | 4.58952 | 37016.941 | 97.04 |
| ^3A2 | 2 | 0.1876083 | 5.10508 | 41175.255 | 96.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8735855615
2 ^1A1 -112.8527025873
1 ^3A1 -112.9302916376
2 ^3A1 -112.9050783070
1 ^1B1 -112.8622373019
2 ^1B1 -112.6845247221
1 ^3B1 -112.9042218263
2 ^3B1 -112.7383097741
1 ^1B2 -112.8622373019
2 ^1B2 -112.6845247221
1 ^3B2 -112.9042218263
2 ^3B2 -112.7383097741
1 ^1A2 -112.8845287179
2 ^1A2 -112.8735848590
1 ^3A2 -112.9050783070
2 ^3A2 -112.8861316331
Total SCF energy: -112.5409598262
Total RSTAR energy: -113.0737398996
Total CCSD energy: -112.9753642278
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1370701 | 3.72987 | 30083.404 | 91.24 |
| ^1A1 | 2 | 0.2420690 | 6.58703 | 53127.998 | 91.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0893625 | 2.43168 | 19612.800 | 98.23 |
| ^3A1 | 2 | 0.1146214 | 3.11901 | 25156.484 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1750488 | 4.76332 | 38418.773 | 93.04 |
| ^1B1 | 2 | 0.3311903 | 9.01215 | 72687.859 | 90.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1302324 | 3.54381 | 28582.718 | 98.47 |
| ^3B1 | 2 | 0.2912385 | 7.92500 | 63919.454 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1750488 | 4.76332 | 38418.773 | 93.04 |
| ^1B2 | 2 | 0.3311903 | 9.01215 | 72687.859 | 90.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1302324 | 3.54381 | 28582.718 | 98.47 |
| ^3B2 | 2 | 0.2912385 | 7.92500 | 63919.454 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1343020 | 3.65454 | 29475.880 | 90.49 |
| ^1A2 | 2 | 0.1370709 | 3.72989 | 30083.577 | 87.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1146214 | 3.11901 | 25156.484 | 97.77 |
| ^3A2 | 2 | 0.1286700 | 3.50129 | 28239.808 | 97.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8382941506
2 ^1A1 -112.7332952563
1 ^3A1 -112.8860017354
2 ^3A1 -112.8607428500
1 ^1B1 -112.8003154181
2 ^1B1 -112.6441739718
1 ^3B1 -112.8451317818
2 ^3B1 -112.6841257613
1 ^1B2 -112.8003154181
2 ^1B2 -112.6441739718
1 ^3B2 -112.8451317818
2 ^3B2 -112.6841257613
1 ^1A2 -112.8410622370
2 ^1A2 -112.8382933664
1 ^3A2 -112.8607428500
2 ^3A2 -112.8466941943
Total SCF energy: -112.5409598262
Total RSTAR energy: -112.9753642278
Total CC3 energy: -113.0431175402
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1623575 | 4.41797 | 35633.357 | 86.41 |
| ^1A1 | 2 | 0.2500590 | 6.80445 | 54881.610 | 72.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1211002 | 3.29530 | 26578.415 | 97.06 |
| ^3A1 | 2 | 0.1440115 | 3.91875 | 31606.866 | 96.05 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1886863 | 5.13442 | 41411.864 | 90.21 |
| ^1B1 | 2 | 0.3342074 | 9.09424 | 73350.037 | 38.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1431881 | 3.89635 | 31426.160 | 97.60 |
| ^3B1 | 2 | 0.2890460 | 7.86534 | 63438.261 | 76.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1886863 | 5.13442 | 41411.864 | 90.21 |
| ^1B2 | 2 | 0.3342074 | 9.09424 | 73350.037 | 38.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1431881 | 3.89635 | 31426.160 | 97.60 |
| ^3B2 | 2 | 0.2890460 | 7.86534 | 63438.261 | 76.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1596908 | 4.34541 | 35048.090 | 83.46 |
| ^1A2 | 2 | 0.1623585 | 4.41800 | 35633.582 | 80.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1440162 | 3.91888 | 31607.892 | 96.05 |
| ^3A2 | 2 | 0.1549180 | 4.21553 | 34000.565 | 94.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8807600164
2 ^1A1 -112.7930585221
1 ^3A1 -112.9220173693
2 ^3A1 -112.8991060598
1 ^1B1 -112.8544312012
2 ^1B1 -112.7089101770
1 ^3B1 -112.8999294201
2 ^3B1 -112.7540715507
1 ^1B2 -112.8544312012
2 ^1B2 -112.7089101770
1 ^3B2 -112.8999294201
2 ^3B2 -112.7540715507
1 ^1A2 -112.8834266924
2 ^1A2 -112.8807589909
1 ^3A2 -112.8991013853
2 ^3A2 -112.8881995638
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 30339.294 7614.617
Date and time (Linux) : Sat Jan 25 15:39:19 2020
Host name : nazare054.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 25 minutes 47 seconds
Total wall time used in DALTON: 2 hours 6 minutes 57 seconds
Date and time (Linux) : Sat Jan 25 15:39:19 2020
Host name : nazare054.cluster
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