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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 13:32:48 2020
Host name : nazare021.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 3.100
*******************************************************************
*********** 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 1.32881275 Isotope 1
6 : 0.00000000 0.00000000 -1.77118725 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 -1.7711872495
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3288127505
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 : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 18.450566 0.000000 1.000000 0.000000
IC 18.450566 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 27390.98 MHz ( 0.913665 cm-1)
@ Nuclear repulsion energy : 15.483870967742 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 0.00337851 0.00858731 0.02864417
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673136 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.28 seconds
Total CPU time used in HERMIT: 4.60 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
-20.681689 -11.339496 -1.379495 -0.803170 -0.528561
-0.272488
Huckel EWMO eigenvalues for symmetry : 2
-0.649012 -0.374088
Huckel EWMO eigenvalues for symmetry : 3
-0.649012 -0.374088
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 25 13:32:50 2020
Host name : nazare021.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 -112.252831148 2.21D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.994816
@ MULPOP C 1.02; O -1.02;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.204107315 2.48D+00 4.87D-02 5 1 1 0
Virial theorem: -V/T = 2.024613
@ MULPOP C -0.34; O 0.34;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.498125465 2.58D-01 -2.94D-01 5 1 1 0
Virial theorem: -V/T = 2.009993
@ MULPOP C 0.34; O -0.34;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.505135416 1.05D-01 -7.01D-03 5 1 1 0
Virial theorem: -V/T = 2.008668
@ MULPOP C 0.45; O -0.45;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.507295464 6.59D-02 -2.16D-03 5 1 1 0
Virial theorem: -V/T = 2.008666
@ MULPOP C 0.45; O -0.45;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -112.509342860 3.07D-02 -2.05D-03 5 1 1 0
Virial theorem: -V/T = 2.008584
@ MULPOP C 0.45; O -0.45;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.509966734 5.57D-03 -6.24D-04 5 1 1 0
Virial theorem: -V/T = 2.008324
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 8 -112.509978680 1.10D-03 -1.19D-05 5 1 1 0
Virial theorem: -V/T = 2.008308
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 9 -112.509978869 3.76D-04 -1.90D-07 5 1 1 0
Virial theorem: -V/T = 2.008295
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 10 -112.509978879 3.25D-05 -9.99D-09 5 1 1 0
Virial theorem: -V/T = 2.008292
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 11 -112.509978879 1.29D-05 -1.48D-10 5 1 1 0
Virial theorem: -V/T = 2.008292
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 12 -112.509978879 3.81D-06 -1.98D-11 5 1 1 0
Virial theorem: -V/T = 2.008292
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 13 -112.509978879 7.16D-07 -9.66D-13 5 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -112.509978879387 7.16D-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 -20.63848903 -11.52734932 -1.26175761 -0.80670892 -0.51982242
0.16151397 0.18413552 0.31690450 0.47234220 0.54302105
0.70805838 0.77960335 0.85193364 1.17850083 1.27472362
1.56537582 1.67833108 1.86183673 1.94378217 1.96827176
2.05444180 2.29034654 2.43839206 3.33587804 3.52042849
2 B1 -0.48936169 -0.00870156 0.27369504 0.56669670 0.67489255
0.95352835 1.47560578 1.75375495 1.82180442 1.96813228
2.23374579 2.43340410 3.45853141 3.72886419 3.89584397
4.16055894 4.56239481 5.01026260 5.84994015 6.09173020
6.13815167
3 B2 -0.48936169 -0.00870156 0.27369504 0.56669670 0.67489255
0.95352835 1.47560578 1.75375495 1.82180442 1.96813228
2.23374579 2.43340410 3.45853141 3.72886419 3.89584397
4.16055894 4.56239481 5.01026260 5.84994015 6.09173020
6.13815167
4 A2 0.54302105 1.27472362 1.67833108 1.94378217 3.52042849
3.75551027 4.18991824 4.97421107 5.22283036 6.19057965
7.32046301 9.36362953 9.44523915 11.59118500 12.15880587
21.38512078
E(LUMO) : -0.00870156 au (symmetry 2)
- E(HOMO) : -0.48936169 au (symmetry 2)
------------------------------------------
gap : 0.48066012 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.705 0.971
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.509978879387
@ Nuclear repulsion: 15.483870967742
@ Electronic energy: -127.993849847129
@ Final gradient norm: 0.000000715747
Date and time (Linux) : Sat Jan 25 13:32:50 2020
Host name : nazare021.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 0.0001 1.0020 -0.0039 -0.0033 0.0022 0.0042 0.0105
2 C :s 0.0002 0.0050 0.2535 0.9318 0.2423 -0.3699 -0.1805
3 C :s 0.0008 0.0060 -0.0029 0.0174 -0.0212 -0.4589 -1.2897
4 C :s -0.0022 -0.0147 -0.0101 0.0216 0.0388 -0.1651 -0.0759
5 C :s -0.0001 -0.0054 -0.0303 -0.1116 0.1418 1.1988 6.1423
6 C :pz 0.0002 0.0162 0.1387 -0.0692 -0.7173 -0.3582 0.3083
7 C :pz 0.0002 -0.0090 0.0058 0.0066 0.0032 -0.2481 -0.1155
8 C :pz -0.0018 -0.0091 -0.0400 -0.0077 0.0323 1.0978 0.6426
9 C :pz -0.0001 -0.0038 -0.0225 -0.0058 0.0869 -1.4720 0.5713
10 C :dxx -0.0001 -0.0008 0.0002 0.0025 0.0022 0.0108 0.0213
11 C :dyy -0.0001 -0.0008 0.0002 0.0025 0.0022 0.0108 0.0213
12 C :dzz 0.0002 -0.0015 0.0022 0.0043 -0.0008 -0.0012 0.0222
13 C :dxx 0.0007 0.0038 -0.0075 -0.0075 -0.0014 -0.1370 -0.2608
14 C :dyy 0.0007 0.0038 -0.0075 -0.0075 -0.0014 -0.1370 -0.2608
15 C :dzz -0.0009 0.0074 0.0061 -0.0102 -0.0230 -0.0122 -0.3074
16 C :dxx 0.0001 0.0014 -0.0047 0.0049 -0.0097 -0.2983 -0.8991
17 C :dyy 0.0001 0.0014 -0.0047 0.0049 -0.0097 -0.2983 -0.8991
18 C :dzz -0.0003 0.0016 0.0034 0.0063 -0.0149 -0.4499 -0.7842
22 C :fxxz 0.0002 0.0004 0.0021 0.0004 -0.0014 -0.1238 -0.0560
23 C :fyyz 0.0002 0.0004 0.0021 0.0004 -0.0014 -0.1238 -0.0560
24 C :fzzz -0.0000 0.0007 0.0046 0.0009 -0.0001 -0.1386 -0.0410
26 C :g500 -0.0001 -0.0005 0.0008 0.0015 0.0003 0.0094 0.0100
27 C :g500 0.0000 -0.0009 0.0002 0.0018 0.0009 0.0021 0.0111
29 C :g500 0.0000 -0.0009 0.0002 0.0018 0.0009 0.0021 0.0111
31 O :s 1.0016 0.0000 -0.0072 -0.0001 0.0022 0.0134 -0.0129
32 O :s 0.0055 0.0004 0.8899 -0.3284 0.1501 0.2615 -0.2335
33 O :s 0.0003 -0.0000 0.0052 -0.0062 -0.0003 -0.1342 0.1493
34 O :s -0.0032 -0.0005 -0.0092 -0.0001 -0.0008 -0.2566 0.2779
35 O :s -0.0020 -0.0005 -0.0171 -0.0465 0.0822 1.9654 -2.0403
36 O :pz -0.0092 -0.0001 -0.0506 -0.2816 0.6061 -0.4351 0.1443
37 O :pz 0.0062 -0.0012 0.0033 0.0051 0.0003 -0.0756 0.1287
38 O :pz 0.0009 0.0043 -0.0191 -0.0010 -0.0273 0.3253 -0.5222
39 O :pz 0.0019 0.0003 0.0065 0.0123 0.0285 -0.7419 0.6372
43 O :dxx 0.0023 -0.0000 -0.0040 0.0000 0.0007 -0.0072 0.0104
44 O :dyy 0.0023 -0.0000 -0.0040 0.0000 0.0007 -0.0072 0.0104
45 O :dzz 0.0006 0.0002 -0.0003 0.0026 -0.0043 -0.0147 0.0144
46 O :dxx 0.0002 -0.0000 0.0023 -0.0028 -0.0004 -0.1600 0.1784
47 O :dyy 0.0002 -0.0000 0.0023 -0.0028 -0.0004 -0.1600 0.1784
48 O :dzz 0.0009 -0.0007 0.0077 0.0090 -0.0208 -0.0999 0.1050
52 O :fxxz 0.0003 -0.0005 0.0022 0.0012 0.0018 -0.0372 0.0560
53 O :fyyz 0.0003 -0.0005 0.0022 0.0012 0.0018 -0.0372 0.0560
54 O :fzzz 0.0002 -0.0004 0.0005 -0.0012 0.0062 -0.0442 0.0688
Orbital 8 9 10 11 12 13 14
1 C :s -0.0019 0.0122 -0.0000 0.0167 0.0587 0.0260 0.0347
2 C :s -0.2618 0.0468 -0.0000 0.1664 0.8373 0.2550 0.2503
3 C :s -0.1617 0.2907 0.0000 -0.2853 -3.2778 -1.0487 -1.1346
4 C :s -0.3454 -1.4578 -0.0000 -0.2504 2.8827 1.4109 0.8180
5 C :s 2.0074 0.1636 -0.0000 -2.1446 8.2582 -0.4765 -0.2565
6 C :pz -0.7437 0.0303 -0.0000 0.0390 -0.0554 -0.8749 0.7030
7 C :pz 0.7044 0.6466 0.0000 0.8276 -0.1164 -1.1259 4.2629
8 C :pz -3.1577 -3.1180 0.0000 -4.0174 0.7247 4.6972 -17.9001
9 C :pz 2.3048 -0.0107 0.0000 -1.4288 1.0038 -2.1245 -0.2494
10 C :dxx -0.0147 0.0054 0.2001 -0.0263 0.0126 0.1050 0.1049
11 C :dyy -0.0147 0.0054 -0.2001 -0.0263 0.0126 0.1050 0.1049
12 C :dzz 0.0239 -0.0447 0.0000 0.0474 0.1191 -0.1643 -0.2352
13 C :dxx 0.0495 -0.0007 -1.0330 0.0891 -0.4834 -0.6846 -0.7483
14 C :dyy 0.0495 -0.0007 1.0330 0.0891 -0.4834 -0.6846 -0.7483
15 C :dzz -0.1543 0.2524 0.0000 -0.2541 -1.0387 0.7128 1.0964
16 C :dxx -0.2557 0.0752 0.6504 -0.2330 -2.1178 -0.0684 -0.2287
17 C :dyy -0.2557 0.0752 -0.6504 -0.2330 -2.1178 -0.0684 -0.2287
18 C :dzz 0.0908 -0.7844 0.0000 -0.5462 -1.3869 -1.6421 -2.3067
19 C :fxxz 0.0182 0.0099 0.0003 0.0174 -0.0045 -0.0320 0.0822
20 C :fyyz 0.0182 0.0099 -0.0003 0.0174 -0.0045 -0.0320 0.0822
21 C :fzzz 0.0166 0.0165 0.0000 0.0180 -0.0065 -0.0227 0.0812
22 C :fxxz 0.3222 0.3014 0.0010 0.3607 -0.0685 -0.5276 1.8108
23 C :fyyz 0.3222 0.3014 -0.0010 0.3607 -0.0685 -0.5276 1.8108
24 C :fzzz 0.3551 0.1903 -0.0000 0.3060 -0.0396 -0.5777 1.8462
25 C :g500 -0.0069 0.0046 0.0963 -0.0133 -0.0051 0.0461 0.0492
26 C :g500 -0.0138 0.0091 -0.0000 -0.0267 -0.0103 0.0922 0.0984
27 C :g500 0.0032 -0.0109 0.0959 0.0126 0.0375 -0.0317 -0.0630
28 C :g500 -0.0069 0.0046 -0.0963 -0.0133 -0.0051 0.0461 0.0492
29 C :g500 0.0032 -0.0109 -0.0959 0.0126 0.0375 -0.0317 -0.0630
30 C :g500 0.0135 -0.0270 0.0000 0.0147 0.0477 -0.0819 -0.1117
31 O :s -0.0248 -0.0599 0.0000 0.1139 -0.0375 0.0382 0.0092
32 O :s 0.0070 -0.0314 0.0000 0.1543 -0.0350 0.1244 0.0407
33 O :s 0.2884 0.5890 0.0000 -1.3075 0.5060 -0.4914 -0.1699
34 O :s 0.4317 -0.0067 0.0000 -1.7840 0.7355 -0.8572 -0.9990
35 O :s -2.9807 -0.7691 -0.0000 11.0712 -4.6031 6.0732 7.1076
36 O :pz -0.4651 0.3553 0.0000 0.2886 0.1129 -0.3535 -0.3266
37 O :pz 0.0143 -0.4041 -0.0000 -0.6779 -0.0689 0.4500 0.6074
38 O :pz -0.0694 1.8160 0.0000 2.6855 0.2532 -1.6994 -2.2162
39 O :pz 0.3399 -2.1916 0.0000 -3.4248 0.4395 -0.7571 -2.2443
40 O :dxx 0.0110 0.0215 0.0036 -0.0446 0.0148 -0.0149 -0.0041
41 O :dyy 0.0110 0.0215 -0.0036 -0.0446 0.0148 -0.0149 -0.0041
42 O :dzz 0.0071 0.0227 0.0000 -0.0468 0.0166 -0.0150 -0.0056
43 O :dxx 0.0208 0.0509 -0.0085 -0.0832 0.0344 -0.0298 -0.0059
44 O :dyy 0.0208 0.0509 0.0085 -0.0832 0.0344 -0.0298 -0.0059
45 O :dzz 0.0211 0.0208 0.0000 -0.1078 0.0462 -0.0529 -0.0330
46 O :dxx 0.3046 0.3556 0.0214 -1.3116 0.5041 -0.5283 -0.3492
47 O :dyy 0.3046 0.3556 -0.0214 -1.3116 0.5041 -0.5283 -0.3492
48 O :dzz 0.2054 0.6613 0.0000 -1.1089 0.4350 -0.4231 -0.2850
49 O :fxxz 0.0012 -0.0166 -0.0008 -0.0141 0.0009 0.0046 0.0061
50 O :fyyz 0.0012 -0.0166 0.0008 -0.0141 0.0009 0.0046 0.0061
51 O :fzzz 0.0001 -0.0108 -0.0000 -0.0100 -0.0020 0.0063 0.0061
52 O :fxxz 0.0027 -0.2086 0.0013 -0.2831 -0.0271 0.1745 0.2091
53 O :fyyz 0.0027 -0.2086 -0.0013 -0.2831 -0.0271 0.1745 0.2091
54 O :fzzz 0.0160 -0.2415 -0.0000 -0.3061 -0.0118 0.1658 0.2229
55 O :g500 0.0036 0.0076 0.0009 -0.0143 0.0055 -0.0054 -0.0006
56 O :g500 0.0072 0.0152 -0.0000 -0.0286 0.0111 -0.0109 -0.0011
57 O :g500 0.0061 0.0107 0.0013 -0.0329 0.0112 -0.0108 -0.0096
58 O :g500 0.0036 0.0076 -0.0009 -0.0143 0.0055 -0.0054 -0.0006
59 O :g500 0.0061 0.0107 -0.0013 -0.0329 0.0112 -0.0108 -0.0096
60 O :g500 0.0025 0.0062 0.0000 -0.0168 0.0050 -0.0048 -0.0031
Orbital 15
10 C :dxx 0.0191
11 C :dyy -0.0191
13 C :dxx -0.0924
14 C :dyy 0.0924
16 C :dxx 0.1398
17 C :dyy -0.1398
19 C :fxxz 0.0123
20 C :fyyz -0.0123
22 C :fxxz -0.1046
23 C :fyyz 0.1046
40 O :dxx -0.0405
41 O :dyy 0.0405
43 O :dxx 0.1275
44 O :dyy -0.1275
46 O :dxx -0.5075
47 O :dyy 0.5075
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3021 -0.8006 0.5316 0.1297 0.0344 -1.2269 0.0778
2 C :px -0.0032 -0.0682 -1.0296 0.1245 -0.0932 -2.8906 -0.4977
3 C :px 0.0365 0.3521 4.7451 -0.6088 0.4284 12.2528 2.0233
4 C :px -0.0127 -0.3481 -2.0134 -0.3916 -0.7034 -1.3108 0.0395
5 C :dxz -0.0032 0.0053 0.0163 0.1348 -0.3864 0.0184 0.4495
6 C :dxz -0.0148 -0.0182 -0.0723 -0.6787 1.9837 -0.1132 -2.7081
7 C :dxz -0.0310 0.0263 0.0360 0.3592 -1.5492 0.0268 1.1591
8 C :fxxx -0.0005 -0.0029 -0.0263 0.0036 -0.0027 -0.0656 -0.0124
9 C :fxyy -0.0005 -0.0029 -0.0263 0.0036 -0.0027 -0.0656 -0.0124
10 C :fxzz -0.0010 -0.0015 -0.0268 0.0078 0.0013 -0.0616 -0.0012
11 C :fxxx -0.0033 -0.0395 -0.4868 0.0710 -0.0392 -1.3182 -0.1809
12 C :fxyy -0.0033 -0.0395 -0.4868 0.0710 -0.0392 -1.3182 -0.1809
13 C :fxzz -0.0098 -0.0338 -0.4879 0.0536 -0.0611 -1.3331 -0.3341
14 C :g500 0.0001 0.0023 0.0073 0.0648 -0.1823 0.0104 0.2233
15 C :g500 0.0001 0.0023 0.0073 0.0648 -0.1823 0.0104 0.2233
16 C :g500 -0.0006 0.0022 0.0074 0.0637 -0.1844 0.0098 0.2371
17 O :px -0.8521 0.3989 0.0118 -0.6694 -0.0976 -0.1377 0.1860
18 O :px -0.0017 0.0576 0.0395 1.2280 0.4973 0.1411 0.2230
19 O :px 0.0383 -0.2282 -0.1404 -4.6998 -1.8899 -0.5396 -0.7904
20 O :px -0.0570 0.1798 0.1491 1.8671 1.4683 0.2364 -0.6668
21 O :dxz 0.0023 0.0007 -0.0025 0.0006 0.0062 -0.0034 0.0558
22 O :dxz 0.0036 0.0037 0.0045 0.0017 0.0100 0.0044 -0.1310
23 O :dxz 0.0191 0.0080 -0.0065 0.0018 -0.0374 0.0024 1.0382
24 O :fxxx -0.0005 0.0011 0.0001 0.0202 0.0084 0.0014 0.0038
25 O :fxyy -0.0005 0.0011 0.0001 0.0202 0.0084 0.0014 0.0038
26 O :fxzz -0.0010 0.0011 0.0005 0.0191 0.0052 0.0012 0.0022
27 O :fxxx -0.0039 0.0257 0.0132 0.5179 0.2058 0.0527 0.0943
28 O :fxyy -0.0039 0.0257 0.0132 0.5179 0.2058 0.0527 0.0943
29 O :fxzz -0.0078 0.0250 0.0176 0.5230 0.2121 0.0580 0.1043
Orbital 8 9 10 11
1 C :px -0.0200 0.0000 -0.0724 1.0310
2 C :px 0.1894 -0.0000 -0.0407 -2.5388
3 C :px -0.9089 -0.0000 -0.0324 11.7412
4 C :px 0.0295 -0.0000 -0.4532 -1.3389
5 C :dxz 0.9038 0.0000 -0.5484 -0.0212
6 C :dxz -5.4901 -0.0000 3.4085 0.1723
7 C :dxz 0.8859 0.0000 -0.9294 -0.0497
8 C :fxxx 0.0075 -0.0228 -0.0020 -0.0961
9 C :fxyy 0.0075 0.0685 -0.0020 -0.0961
10 C :fxzz 0.0024 -0.0000 0.0362 -0.1013
11 C :fxxx 0.0930 0.2151 0.0970 -1.7000
12 C :fxyy 0.0930 -0.6453 0.0970 -1.7000
13 C :fxzz 0.1568 0.0000 -0.2220 -1.6594
14 C :g500 0.4661 0.0003 -0.2787 -0.0121
15 C :g500 0.4661 -0.0008 -0.2787 -0.0121
16 C :g500 0.4658 -0.0000 -0.2822 -0.0147
17 O :px 0.3310 -0.0000 0.5424 0.0712
18 O :px 1.7733 -0.0000 3.3282 0.4646
19 O :px -6.5708 0.0000 -12.2538 -1.6793
20 O :px 0.6009 -0.0000 1.7202 0.2450
21 O :dxz -0.0356 0.0000 0.0072 -0.0059
22 O :dxz 0.1116 -0.0000 -0.0550 0.0384
23 O :dxz -0.5253 -0.0000 -0.2259 -0.0546
24 O :fxxx 0.0271 -0.0009 0.0535 0.0051
25 O :fxyy 0.0271 0.0026 0.0535 0.0051
26 O :fxzz 0.0316 0.0000 0.0453 0.0051
27 O :fxxx 0.7581 0.0067 1.3938 0.1817
28 O :fxyy 0.7581 -0.0200 1.3938 0.1817
29 O :fxzz 0.7280 0.0000 1.4523 0.1736
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3021 -0.8006 0.5316 0.1297 0.0344 -1.2269 0.0778
2 C :py -0.0032 -0.0682 -1.0296 0.1245 -0.0932 -2.8906 -0.4977
3 C :py 0.0365 0.3521 4.7451 -0.6088 0.4284 12.2528 2.0233
4 C :py -0.0127 -0.3481 -2.0134 -0.3916 -0.7034 -1.3108 0.0395
5 C :dyz -0.0032 0.0053 0.0163 0.1348 -0.3864 0.0184 0.4495
6 C :dyz -0.0148 -0.0182 -0.0723 -0.6787 1.9837 -0.1132 -2.7081
7 C :dyz -0.0310 0.0263 0.0360 0.3592 -1.5492 0.0268 1.1591
8 C :fxxy -0.0005 -0.0029 -0.0263 0.0036 -0.0027 -0.0656 -0.0124
9 C :fyyy -0.0005 -0.0029 -0.0263 0.0036 -0.0027 -0.0656 -0.0124
10 C :fyzz -0.0010 -0.0015 -0.0268 0.0078 0.0013 -0.0616 -0.0012
11 C :fxxy -0.0033 -0.0395 -0.4868 0.0710 -0.0392 -1.3182 -0.1809
12 C :fyyy -0.0033 -0.0395 -0.4868 0.0710 -0.0392 -1.3182 -0.1809
13 C :fyzz -0.0098 -0.0338 -0.4879 0.0536 -0.0611 -1.3331 -0.3341
14 C :g500 0.0001 0.0023 0.0073 0.0648 -0.1823 0.0104 0.2233
15 C :g500 0.0001 0.0023 0.0073 0.0648 -0.1823 0.0104 0.2233
16 C :g500 -0.0006 0.0022 0.0074 0.0637 -0.1844 0.0098 0.2371
17 O :py -0.8521 0.3989 0.0118 -0.6694 -0.0976 -0.1377 0.1860
18 O :py -0.0017 0.0576 0.0395 1.2280 0.4973 0.1411 0.2230
19 O :py 0.0383 -0.2282 -0.1404 -4.6998 -1.8899 -0.5396 -0.7904
20 O :py -0.0570 0.1798 0.1491 1.8671 1.4683 0.2364 -0.6668
21 O :dyz 0.0023 0.0007 -0.0025 0.0006 0.0062 -0.0034 0.0558
22 O :dyz 0.0036 0.0037 0.0045 0.0017 0.0100 0.0044 -0.1310
23 O :dyz 0.0191 0.0080 -0.0065 0.0018 -0.0374 0.0024 1.0382
24 O :fxxy -0.0005 0.0011 0.0001 0.0202 0.0084 0.0014 0.0038
25 O :fyyy -0.0005 0.0011 0.0001 0.0202 0.0084 0.0014 0.0038
26 O :fyzz -0.0010 0.0011 0.0005 0.0191 0.0052 0.0012 0.0022
27 O :fxxy -0.0039 0.0257 0.0132 0.5179 0.2058 0.0527 0.0943
28 O :fyyy -0.0039 0.0257 0.0132 0.5179 0.2058 0.0527 0.0943
29 O :fyzz -0.0078 0.0250 0.0176 0.5230 0.2121 0.0580 0.1043
Orbital 8 9 10 11
1 C :py -0.0200 0.0000 -0.0724 1.0310
2 C :py 0.1894 -0.0000 -0.0407 -2.5388
3 C :py -0.9089 0.0000 -0.0324 11.7412
4 C :py 0.0295 -0.0000 -0.4532 -1.3389
5 C :dyz 0.9038 -0.0000 -0.5484 -0.0212
6 C :dyz -5.4901 0.0000 3.4085 0.1723
7 C :dyz 0.8859 0.0000 -0.9294 -0.0497
8 C :fxxy 0.0075 0.0685 -0.0020 -0.0961
9 C :fyyy 0.0075 -0.0228 -0.0020 -0.0961
10 C :fyzz 0.0024 -0.0000 0.0362 -0.1013
11 C :fxxy 0.0930 -0.6453 0.0970 -1.7000
12 C :fyyy 0.0930 0.2151 0.0970 -1.7000
13 C :fyzz 0.1568 -0.0000 -0.2220 -1.6594
14 C :g500 0.4661 -0.0008 -0.2787 -0.0121
15 C :g500 0.4661 0.0003 -0.2787 -0.0121
16 C :g500 0.4658 -0.0000 -0.2822 -0.0147
17 O :py 0.3310 0.0000 0.5424 0.0712
18 O :py 1.7733 -0.0000 3.3282 0.4646
19 O :py -6.5708 -0.0000 -12.2538 -1.6793
20 O :py 0.6009 -0.0000 1.7202 0.2450
21 O :dyz -0.0356 0.0000 0.0072 -0.0059
22 O :dyz 0.1116 -0.0000 -0.0550 0.0384
23 O :dyz -0.5253 0.0000 -0.2259 -0.0546
24 O :fxxy 0.0271 0.0026 0.0535 0.0051
25 O :fyyy 0.0271 -0.0009 0.0535 0.0051
26 O :fyzz 0.0316 0.0000 0.0453 0.0051
27 O :fxxy 0.7581 -0.0200 1.3938 0.1817
28 O :fyyy 0.7581 0.0067 1.3938 0.1817
29 O :fyzz 0.7280 0.0000 1.4523 0.1736
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4002 -0.0381 -1.1495 0.1370 0.8138 2.5513 0.2697
2 C :dxy 2.0659 0.1849 6.9477 -0.8171 -3.6235 -11.6010 -1.2308
3 C :dxy -1.3007 -0.2796 -1.2337 0.2388 0.3930 1.0129 0.2332
4 C :fxyz -0.0005 -0.0245 -0.0073 -0.1032 -0.0084 0.0059 0.0139
5 C :fxyz -0.0019 0.2091 0.0869 1.0376 0.2749 -0.1105 0.1173
6 C :g500 -0.1926 -0.0165 -0.5922 0.0702 0.4069 1.2122 0.1310
7 C :g500 -0.1926 -0.0165 -0.5922 0.0702 0.4069 1.2122 0.1310
8 C :g500 -0.1917 -0.0145 -0.5948 0.0666 0.2753 1.2744 0.0868
9 O :dxy -0.0071 0.0809 -0.0038 -0.0179 0.0164 0.0054 0.0133
10 O :dxy 0.0170 -0.2549 0.0224 0.0325 -0.1985 -0.0588 0.9884
11 O :dxy -0.0429 1.0149 0.0251 -0.4605 0.0180 0.0347 -0.7781
12 O :fxyz 0.0015 -0.0003 0.0034 0.0070 -0.0826 0.0325 -0.0105
13 O :fxyz -0.0027 -0.0058 -0.0298 -0.0757 0.9411 -0.3815 0.1139
14 O :g500 -0.0019 0.0158 -0.0019 0.0004 0.0041 0.0012 0.0346
15 O :g500 -0.0019 0.0158 -0.0019 0.0004 0.0041 0.0012 0.0346
16 O :g500 -0.0026 0.0160 -0.0019 -0.0004 0.0015 0.0033 0.0376
Orbital 8 9 10
1 C :dxy -0.0000 -0.0573 -0.0076
2 C :dxy 0.0000 0.2587 0.1080
3 C :dxy -0.0000 0.0433 -0.0523
4 C :fxyz -0.0000 0.1227 1.1864
5 C :fxyz 0.0000 0.0689 -0.6106
6 C :g500 -0.2887 -0.1341 0.0018
7 C :g500 0.2887 -0.1341 0.0018
8 C :g500 -0.0000 0.6169 -0.0942
9 O :dxy -0.0000 -0.0091 -0.0295
10 O :dxy -0.0000 0.1038 0.0719
11 O :dxy 0.0000 -0.1866 0.1487
13 O :fxyz 0.0000 0.3590 -0.1349
14 O :g500 -0.0006 -0.0073 -0.0134
15 O :g500 0.0006 -0.0073 -0.0134
16 O :g500 0.0000 0.0416 -0.0265
Total CPU time used in SIRIUS : 2.80 seconds
Total wall time used in SIRIUS : 1.00 seconds
Date and time (Linux) : Sat Jan 25 13:32:50 2020
Host name : nazare021.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 -20.6385
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5273
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 : -112.9692438717322176
Iter. 1: Coupled cluster CC2 energy : -112.9612490356036005
Iter. 2: Coupled cluster CC2 energy : -113.0019514489024459
Iter. 3: Coupled cluster CC2 energy : -113.0625587389669562
Iter. 4: Coupled cluster CC2 energy : -113.0705292207348123
Iter. 5: Coupled cluster CC2 energy : -113.0621051348694976
Iter. 6: Coupled cluster CC2 energy : -113.0677161084359170
Iter. 7: Coupled cluster CC2 energy : -113.0665407283906063
Iter. 8: Coupled cluster CC2 energy : -113.0671821036578564
Iter. 9: Coupled cluster CC2 energy : -113.0671277931892575
Iter. 10: Coupled cluster CC2 energy : -113.0670377144979852
Iter. 11: Coupled cluster CC2 energy : -113.0670262752376374
Iter. 12: Coupled cluster CC2 energy : -113.0669532509778321
Iter. 13: Coupled cluster CC2 energy : -113.0669468986215804
Iter. 14: Coupled cluster CC2 energy : -113.0669442752476641
Iter. 15: Coupled cluster CC2 energy : -113.0669432149382203
Iter. 16: Coupled cluster CC2 energy : -113.0669430571278724
Iter. 17: Coupled cluster CC2 energy : -113.0669430048444895
Iter. 18: Coupled cluster CC2 energy : -113.0669430632442527
Iter. 19: Coupled cluster CC2 energy : -113.0669430491007290
Iter. 20: Coupled cluster CC2 energy : -113.0669430570987259
CC2 energy converged to within 0.10D-07 is -113.066943057099
Final 2-norm of the CC vector function: 8.73070227D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5099788794
Total MP2 energy: -112.9692438717
Total CC2 energy: -113.0669430571
+--------------------------------------------+
! 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.166
Start vector guessed from diagonal
... selected element no.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1967242851 5.3531401049
2 0.2041372920 5.5548582830
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.870218772012905
@@ 1 2 -112.862805765142951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3411 %
Double Excitation Contribution : 10.6589 %
||T1||/||T2|| : 2.8951
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 | | -0.652975 |
| 3 3 | 1 1 | 197 | | 0.652975 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.157040 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.079283 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.157040 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.079283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.189041
Printed all double excitations greater than 0.065296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0872 %
Double Excitation Contribution : 17.9128 %
||T1||/||T2|| : 2.1407
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 | | 0.601495 |
| 3 3 | 1 1 | 197 | | 0.601495 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.154626 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.259410 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.154626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9158
Printed all single excitations greater than 0.181204
Printed all double excitations greater than 0.084647
--------------------------
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.166
Start vector guessed from diagonal
... selected element no.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1394984937 3.7959471098
2 0.1648843934 4.4867325801
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.927444563361391
@@ 1 2 -112.902058663661208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2291 %
Double Excitation Contribution (+/-): 1.9505 % / 0.8205 %
||T1||/||T2|| : 5.9236
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 | | 0.678514 |
| 3 3 | 1 1 | 197 | | 0.678514 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.110225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6405 %
Double Excitation Contribution (+/-): 0.5238 % / 2.8356 %
||T1||/||T2|| : 5.3635
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 | | 0.679034 |
| 3 3 | 1 1 | 197 | | -0.679034 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.128117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196612
Printed all double excitations greater than 0.036658
*******************************************************************************
--------------------------
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 0.2112102909 5.7473243755
2 0.3711615059 10.0998183415
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.855732766172451
@@ 2 2 -112.695781551180147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6108 %
Double Excitation Contribution : 9.3892 %
||T1||/||T2|| : 3.1065
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 | | 0.929315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.114932 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.079003 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.061681 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.089131 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.136048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.190379
Printed all double excitations greater than 0.061284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1384 %
Double Excitation Contribution : 8.8616 %
||T1||/||T2|| : 3.2070
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 | | 0.831864 |
| 1 2 | 2 1 | 95 | | -0.275367 |
| 1 2 | 3 1 | 96 | | 0.351681 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.159699 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.131581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.190933
Printed all double excitations greater than 0.059537
*******************************************************************************
--------------------------
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 0.1714560675 4.6655569289
2 0.3283214290 8.9340805496
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.895486989561306
@@ 2 2 -112.738621628072337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6938 %
Double Excitation Contribution (+/-): 0.6632 % / 1.6431 %
||T1||/||T2|| : 6.5085
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 | | 0.215478 |
| 2 1 | 1 3 | 63 | | 0.938927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.044523 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.058020 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.032513 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.043674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8791 %
Double Excitation Contribution (+/-): 0.7664 % / 2.3545 %
||T1||/||T2|| : 5.5715
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 | | 0.668466 |
| 1 2 | 2 1 | 95 | | -0.216862 |
| 1 2 | 3 1 | 96 | | 0.335761 |
| 2 1 | 1 2 | 32 | | -0.566194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.045563 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.058400 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.051334 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.062072 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (+) 21308 | -0.043710 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.048578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196854
Printed all double excitations greater than 0.035332
*******************************************************************************
--------------------------
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 0.2112102909 5.7473243755
2 0.3711615059 10.0998183415
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.855732766172451
@@ 3 2 -112.695781551180147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6108 %
Double Excitation Contribution : 9.3892 %
||T1||/||T2|| : 3.1065
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 | | 0.929315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.136048 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.089131 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.061681 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.114932 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.079003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.190379
Printed all double excitations greater than 0.061284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1384 %
Double Excitation Contribution : 8.8616 %
||T1||/||T2|| : 3.2070
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 | | 0.831864 |
| 1 3 | 2 1 | 111 | | -0.275367 |
| 1 3 | 3 1 | 112 | | 0.351681 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.159699 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.131581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.190933
Printed all double excitations greater than 0.059537
*******************************************************************************
--------------------------
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 0.1714560675 4.6655569289
2 0.3283214290 8.9340805496
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.895486989561306
@@ 3 2 -112.738621628072337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6938 %
Double Excitation Contribution (+/-): 0.6632 % / 1.6431 %
||T1||/||T2|| : 6.5085
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 | | 0.215478 |
| 3 1 | 1 3 | 63 | | 0.938927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.043674 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.032513 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.058020 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.044523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8791 %
Double Excitation Contribution (+/-): 0.7664 % / 2.3545 %
||T1||/||T2|| : 5.5715
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 | | 0.668466 |
| 1 3 | 2 1 | 111 | | -0.216862 |
| 1 3 | 3 1 | 112 | | 0.335761 |
| 3 1 | 1 2 | 32 | | -0.566194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.051334 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.062072 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.058400 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.048578 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.045563 |
| 3 1 2 2 | 22 26 1 1 | 70 119 | (+) 50278 | 0.043710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196854
Printed all double excitations greater than 0.035332
*******************************************************************************
--------------------------
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 0.1853577011 5.0438396196
2 0.1967253997 5.3531704345
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.881585356045406
@@ 4 2 -112.870217657420241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2621 %
Double Excitation Contribution : 12.7379 %
||T1||/||T2|| : 2.6174
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 | | 0.645559 |
| 3 2 | 1 1 | 49 | | -0.645559 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.139115 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.139115 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.139115 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.139115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.186828
Printed all double excitations greater than 0.071380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8577 %
Double Excitation Contribution : 15.1423 %
||T1||/||T2|| : 2.3673
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 | | 0.636380 |
| 3 2 | 1 1 | 49 | | 0.636380 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.158242 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.147853 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.147853 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.158242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.184236
Printed all double excitations greater than 0.077826
*******************************************************************************
--------------------------
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 0.1648843934 4.4867325800
2 0.1837978632 5.0013942725
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.902058663661620
@@ 4 2 -112.883145193898187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6405 %
Double Excitation Contribution (+/-): 0.5238 % / 2.8356 %
||T1||/||T2|| : 5.3635
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 | | 0.679034 |
| 3 2 | 1 1 | 49 | | 0.679034 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.066823 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.061294 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.061294 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.066823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196612
Printed all double excitations greater than 0.036658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8182 %
Double Excitation Contribution (+/-): 0.5706 % / 3.6112 %
||T1||/||T2|| : 4.7867
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 | | 0.676597 |
| 3 2 | 1 1 | 49 | | -0.676597 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.078179 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.067138 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.067138 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.078179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195774
Printed all double excitations greater than 0.040899
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 : -113.0669430570987259
Iter. 1: Coupled cluster CCSD energy : -112.8417840859193717
Iter. 2: Coupled cluster CCSD energy : -112.9324352881376399
Iter. 3: Coupled cluster CCSD energy : -112.9575696444615431
Iter. 4: Coupled cluster CCSD energy : -112.9544358700045024
Iter. 5: Coupled cluster CCSD energy : -112.9512450544336417
Iter. 6: Coupled cluster CCSD energy : -112.9501220044532062
Iter. 7: Coupled cluster CCSD energy : -112.9494697124408020
Iter. 8: Coupled cluster CCSD energy : -112.9493976850789210
Iter. 9: Coupled cluster CCSD energy : -112.9493820766198553
Iter. 10: Coupled cluster CCSD energy : -112.9493856582590752
Iter. 11: Coupled cluster CCSD energy : -112.9493735022982008
Iter. 12: Coupled cluster CCSD energy : -112.9493755900637382
Iter. 13: Coupled cluster CCSD energy : -112.9493738840430268
Iter. 14: Coupled cluster CCSD energy : -112.9493734764725730
Iter. 15: Coupled cluster CCSD energy : -112.9493732825080485
Iter. 16: Coupled cluster CCSD energy : -112.9493733849426889
Iter. 17: Coupled cluster CCSD energy : -112.9493733453035844
Iter. 18: Coupled cluster CCSD energy : -112.9493733447493753
CCSD energy converged to within 0.10D-07 is -112.949373344749
Final 2-norm of the CC vector function: 1.76821692D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5099788794
Total RSTAR energy: -113.0669430571
Total CCSD energy: -112.9493733447
+--------------------------------------------+
! 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 0.1202818121 3.2730346027
2 0.2186494399 5.9497539154
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.829091532642408
@@ 1 2 -112.730723904886574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8513 %
Double Excitation Contribution : 9.1487 %
||T1||/||T2|| : 3.1513
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 | | -0.660697 |
| 3 3 | 1 1 | 197 | | 0.660697 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.145782 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.145782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190632
Printed all double excitations greater than 0.060494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7473 %
Double Excitation Contribution : 9.2527 %
||T1||/||T2|| : 3.1317
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 | | -0.323738 |
| 1 1 | 3 3 | 113 | | -0.260177 |
| 2 2 | 1 1 | 166 | | 0.582111 |
| 3 3 | 1 1 | 197 | | 0.582111 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.123639 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.131662 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.123639 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.072655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.190523
Printed all double excitations greater than 0.060837
--------------------------
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 0.0745065227 2.0274256148
2 0.0989045794 2.6913305113
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.874866822070487
@@ 1 2 -112.850468765307895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0961 %
Double Excitation Contribution (+/-): 0.9766 % / 0.9273 %
||T1||/||T2|| : 7.1780
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 | | 0.682148 |
| 3 3 | 1 1 | 197 | | 0.682148 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.068920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198087
Printed all double excitations greater than 0.027596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6056 %
Double Excitation Contribution (+/-): 0.3146 % / 2.0798 %
||T1||/||T2|| : 6.3846
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 | | 0.684245 |
| 3 3 | 1 1 | 197 | | -0.684245 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.097959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030948
*******************************************************************************
--------------------------
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 0.1611016823 4.3837997752
2 0.2970435279 8.0829655637
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.788271662403687
@@ 2 2 -112.652329816888795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4557 %
Double Excitation Contribution : 7.5443 %
||T1||/||T2|| : 3.5007
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 | | 0.937724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.074923 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.062284 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.056422 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.128785 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.066229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.192308
Printed all double excitations greater than 0.054934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8997 %
Double Excitation Contribution : 9.1003 %
||T1||/||T2|| : 3.1605
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 | | 0.769668 |
| 1 2 | 2 1 | 95 | | -0.310791 |
| 1 2 | 3 1 | 96 | | 0.444166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 23 3 3 | 83 133 | 21731 | -0.084425 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.145206 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.083055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.190683
Printed all double excitations greater than 0.060333
*******************************************************************************
--------------------------
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 0.1195823996 3.2540026200
2 0.2587380859 7.0406214647
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.829790945157356
@@ 2 2 -112.690635258867033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3658 %
Double Excitation Contribution (+/-): 0.2619 % / 1.3723 %
||T1||/||T2|| : 7.7584
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 | | 0.951013 |
| 2 1 | 2 3 | 64 | | -0.203984 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.033887 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.030398 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.051151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7937 %
Double Excitation Contribution (+/-): 0.2413 % / 1.9650 %
||T1||/||T2|| : 6.6577
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 | | 0.769359 |
| 1 2 | 2 1 | 95 | | -0.316877 |
| 1 2 | 3 1 | 96 | | 0.473713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 23 3 3 | 83 133 | (-) 21731 | 0.041473 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.068342 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.044558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197781
Printed all double excitations greater than 0.029707
*******************************************************************************
--------------------------
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 0.1611016823 4.3837997752
2 0.2970435279 8.0829655637
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.788271662403702
@@ 3 2 -112.652329816888781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4557 %
Double Excitation Contribution : 7.5443 %
||T1||/||T2|| : 3.5007
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 | | 0.937724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.066229 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.128785 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.062284 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.056422 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.074923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.192308
Printed all double excitations greater than 0.054934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8997 %
Double Excitation Contribution : 9.1003 %
||T1||/||T2|| : 3.1605
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 | | 0.769668 |
| 1 3 | 2 1 | 111 | | -0.310791 |
| 1 3 | 3 1 | 112 | | 0.444166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.145206 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.083055 |
| 1 1 3 1 | 29 45 1 3 | 138 155 | 25394 | -0.084425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.190683
Printed all double excitations greater than 0.060333
*******************************************************************************
--------------------------
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 0.1195823996 3.2540026200
2 0.2587380859 7.0406214647
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.829790945157370
@@ 3 2 -112.690635258867019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3658 %
Double Excitation Contribution (+/-): 0.2619 % / 1.3723 %
||T1||/||T2|| : 7.7584
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 | | 0.951013 |
| 3 1 | 2 3 | 64 | | -0.203984 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.051151 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.033887 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.030398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7937 %
Double Excitation Contribution (+/-): 0.2413 % / 1.9650 %
||T1||/||T2|| : 6.6577
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 | | 0.769359 |
| 1 3 | 2 1 | 111 | | -0.316877 |
| 1 3 | 3 1 | 112 | | 0.473713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.068342 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.044558 |
| 1 1 3 1 | 29 45 1 3 | 138 155 | (-) 25394 | 0.041473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197781
Printed all double excitations greater than 0.029707
*******************************************************************************
--------------------------
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 0.1176020985 3.2001158865
2 0.1202828382 3.2730625245
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.831771246239228
@@ 4 2 -112.829090506536915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9328 %
Double Excitation Contribution : 10.0672 %
||T1||/||T2|| : 2.9889
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 | | 0.657434 |
| 3 2 | 1 1 | 49 | | -0.657434 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.120613 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.120613 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.120613 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.120613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.189666
Printed all double excitations greater than 0.063458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9692 %
Double Excitation Contribution : 13.0308 %
||T1||/||T2|| : 2.5834
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 | | 0.646425 |
| 3 2 | 1 1 | 49 | | 0.646425 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.149387 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.135878 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.135878 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.149387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.186515
Printed all double excitations greater than 0.072196
*******************************************************************************
--------------------------
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 0.0989045794 2.6913305113
2 0.1122768344 3.0552080792
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.850468765307895
@@ 4 2 -112.837096510334177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6056 %
Double Excitation Contribution (+/-): 0.3146 % / 2.0798 %
||T1||/||T2|| : 6.3846
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 | | 0.684245 |
| 3 2 | 1 1 | 49 | | 0.684245 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.054811 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.043149 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.043149 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.054811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8460 %
Double Excitation Contribution (+/-): 0.2880 % / 2.8661 %
||T1||/||T2|| : 5.5412
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 | | 0.682383 |
| 3 2 | 1 1 | 49 | | -0.682383 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.070388 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.051355 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.051355 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.070388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035519
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 : -112.9493733447493753
Iter. 1: Coupled cluster CC3 energy : -113.0236161111263158
Iter. 2: Coupled cluster CC3 energy : -113.0144269954397771
Iter. 3: Coupled cluster CC3 energy : -113.0242875771660636
Iter. 4: Coupled cluster CC3 energy : -113.0300327812750680
Iter. 5: Coupled cluster CC3 energy : -113.0296371394348682
Iter. 6: Coupled cluster CC3 energy : -113.0298689392603961
Iter. 7: Coupled cluster CC3 energy : -113.0299569696261131
Iter. 8: Coupled cluster CC3 energy : -113.0299719348309964
Iter. 9: Coupled cluster CC3 energy : -113.0299703617550051
Iter. 10: Coupled cluster CC3 energy : -113.0299709037518596
Iter. 11: Coupled cluster CC3 energy : -113.0299718717304387
Iter. 12: Coupled cluster CC3 energy : -113.0299740359409242
Iter. 13: Coupled cluster CC3 energy : -113.0299745041091199
Iter. 14: Coupled cluster CC3 energy : -113.0299749498900894
Iter. 15: Coupled cluster CC3 energy : -113.0299749956190709
Iter. 16: Coupled cluster CC3 energy : -113.0299749946436094
CC3 energy converged to within 0.10D-07 is -113.029974994644
Final 2-norm of the CC vector function: 1.56904693D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5099788794
Total RSTAR energy: -112.9493733447
Total CC3 energy: -113.0299749946
+--------------------------------------------+
! 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= 0.218649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1529755130 4.1626754579
2 0.2338334630 6.3629322038
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.876999481682844
@@ 1 2 -112.796141531606992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2470 %
Double Excitation Contribution : 15.7530 %
||T1||/||T2|| : 2.3126
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 | | -0.635952 |
| 3 3 | 1 1 | 197 | | 0.635952 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.210664 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.100843 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.210664 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.100843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.183572
Printed all double excitations greater than 0.079380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.2857 %
Double Excitation Contribution : 36.7143 %
||T1||/||T2|| : 1.3129
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 | | -0.341752 |
| 1 1 | 2 3 | 112 | | 0.165097 |
| 1 1 | 3 3 | 113 | | -0.258356 |
| 2 2 | 1 1 | 166 | | 0.433641 |
| 3 3 | 1 1 | 197 | | 0.433641 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.247686 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.124794 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.372505 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.247686 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.124794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.159105
Printed all double excitations greater than 0.121185
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= 0.233833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152670 4.154350
2 0.234349 6.376972
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= 0.234349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152663 4.154179
2 0.234365 6.377398
Converged root to diff. -0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.795609916005418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0499 %
Double Excitation Contribution : 15.9501 %
||T1||/||T2|| : 2.2956
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 | | -0.635167 |
| 3 3 | 1 1 | 197 | | 0.635167 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.212471 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.101733 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.212471 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.101733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.183357
Printed all double excitations greater than 0.079875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.9578 %
Double Excitation Contribution : 39.0422 %
||T1||/||T2|| : 1.2495
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 | | -0.341080 |
| 1 1 | 2 3 | 112 | | 0.165267 |
| 1 1 | 3 3 | 113 | | -0.256995 |
| 2 2 | 1 1 | 166 | | 0.420179 |
| 3 3 | 1 1 | 197 | | 0.420179 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.253474 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.128350 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.391915 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.253474 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.128350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.156151
Printed all double excitations greater than 0.124967
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154173 4.195274
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154148 4.194572
Converged root to diff. 0.000026 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.875827300493853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9947 %
Double Excitation Contribution : 15.0053 %
||T1||/||T2|| : 2.3800
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 | | -0.638910 |
| 3 3 | 1 1 | 197 | | 0.638910 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.203666 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.097369 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.203666 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.097369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.184385
Printed all double excitations greater than 0.077473
--------------------------
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= 0.098905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1145177243 3.1161857952
2 0.1371778057 3.7327979761
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.915457270327835
@@ 1 2 -112.892797188940051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7710 %
Double Excitation Contribution (+/-): 2.1484 % / 1.0807 %
||T1||/||T2|| : 5.4744
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 | | 0.677037 |
| 3 3 | 1 1 | 197 | | 0.677037 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.116312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6893 %
Double Excitation Contribution (+/-): 0.3194 % / 3.9912 %
||T1||/||T2|| : 4.7115
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 | | 0.677408 |
| 3 3 | 1 1 | 197 | | -0.677408 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.154044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041524
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= 0.137178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114635 3.119369
2 0.136999 3.727935
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= 0.136999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114632 3.119300
2 0.136997 3.727879
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.892977963515335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6348 %
Double Excitation Contribution (+/-): 2.2837 % / 1.0815 %
||T1||/||T2|| : 5.3587
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 | | 0.676510 |
| 3 3 | 1 1 | 197 | | 0.676510 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.121076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196606
Printed all double excitations greater than 0.036689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5170 %
Double Excitation Contribution (+/-): 0.3201 % / 4.1629 %
||T1||/||T2|| : 4.6159
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 | | 0.676736 |
| 3 3 | 1 1 | 197 | | -0.676736 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.158685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195466
Printed all double excitations greater than 0.042346
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114570 3.117601
Converged root to diff. 0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.915405271992469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7176 %
Double Excitation Contribution (+/-): 2.2016 % / 1.0808 %
||T1||/||T2|| : 5.4282
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 | | 0.676833 |
| 3 3 | 1 1 | 197 | | 0.676833 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.118213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196690
Printed all double excitations greater than 0.036235
*******************************************************************************
--------------------------
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= 0.297044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1802851237 4.9058077683
2 0.3196724641 8.6987302408
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.849689870944445
@@ 2 2 -112.710302530588180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8463 %
Double Excitation Contribution : 11.1537 %
||T1||/||T2|| : 2.8223
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 | | 0.923801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.087967 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.081326 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.070249 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.158043 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.108185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.188517
Printed all double excitations greater than 0.066794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.7573 %
Double Excitation Contribution : 35.2427 %
||T1||/||T2|| : 1.3555
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 | | 0.606112 |
| 1 2 | 2 1 | 95 | | -0.221046 |
| 1 2 | 3 1 | 96 | | 0.332817 |
| 2 1 | 1 2 | 32 | | 0.318807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.194729 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.364742 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.145378 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.172730 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.195118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.160944
Printed all double excitations greater than 0.118731
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= 0.319672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180102 4.900819
2 0.319061 8.682096
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= 0.319061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180111 4.901079
2 0.319088 8.682839
Converged root to diff. -0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.710886540713403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6465 %
Double Excitation Contribution : 11.3535 %
||T1||/||T2|| : 2.7943
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 | | 0.922758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.089072 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.083862 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.070355 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.160499 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.109251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.188305
Printed all double excitations greater than 0.067390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1076 %
Double Excitation Contribution : 38.8924 %
||T1||/||T2|| : 1.2535
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 | | 0.578913 |
| 1 2 | 2 1 | 95 | | -0.209361 |
| 1 2 | 3 1 | 96 | | 0.316810 |
| 2 1 | 1 2 | 32 | | 0.335408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.213555 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.391903 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.140847 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.177301 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.209219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.156343
Printed all double excitations greater than 0.124728
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181325 4.934093
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181309 4.933676
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.848665746592786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6450 %
Double Excitation Contribution : 10.3550 %
||T1||/||T2|| : 2.9423
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 | | 0.927918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.083215 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.071179 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.069742 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.148044 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.103425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.189362
Printed all double excitations greater than 0.064358
*******************************************************************************
--------------------------
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= 0.258738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1372223217 3.7340093181
2 0.2777689690 7.5584781379
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.892752672940006
@@ 2 2 -112.752206025611741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2479 %
Double Excitation Contribution (+/-): 0.4753 % / 2.2768 %
||T1||/||T2|| : 5.9444
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 | | 0.227909 |
| 2 1 | 1 3 | 63 | | 0.937075 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.046286 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.064012 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.062433 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.044872 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.037787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197229
Printed all double excitations greater than 0.033179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6123 %
Double Excitation Contribution (+/-): 4.1491 % / 17.2386 %
||T1||/||T2|| : 1.9172
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 | | 0.371711 |
| 1 2 | 3 1 | 96 | | 0.230803 |
| 2 1 | 1 2 | 32 | | -0.679184 |
| 2 1 | 1 3 | 63 | | 0.267399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.178690 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.230900 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.151300 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.234593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.177327
Printed all double excitations greater than 0.092494
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= 0.277769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136986 3.727568
2 0.276938 7.535876
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= 0.276938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136994 3.727792
2 0.276973 7.536818
Converged root to diff. -0.000035 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.753002010344503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2176 %
Double Excitation Contribution (+/-): 0.4802 % / 2.3022 %
||T1||/||T2|| : 5.9110
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 | | 0.228778 |
| 2 1 | 1 3 | 63 | | 0.936761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.046688 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.064466 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.063077 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.045108 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.033361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5471 %
Double Excitation Contribution (+/-): 4.4806 % / 17.9723 %
||T1||/||T2|| : 1.8584
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 | | 0.351973 |
| 1 2 | 3 1 | 96 | | 0.218969 |
| 2 1 | 1 2 | 32 | | -0.683458 |
| 2 1 | 1 3 | 63 | | 0.277123 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.186528 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.238461 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.153439 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.239217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.176122
Printed all double excitations greater than 0.094769
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138658 3.773079
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138648 3.772809
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.891326813944417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4186 %
Double Excitation Contribution (+/-): 0.4485 % / 2.1330 %
||T1||/||T2|| : 6.1431
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 | | 0.222792 |
| 2 1 | 1 3 | 63 | | 0.938884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.044013 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.061376 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.058681 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.043428 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.035595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197402
Printed all double excitations greater than 0.032134
*******************************************************************************
--------------------------
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= 0.297044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1802851237 4.9058077683
2 0.3196724641 8.6987302408
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.849689870944459
@@ 3 2 -112.710302530588166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8463 %
Double Excitation Contribution : 11.1537 %
||T1||/||T2|| : 2.8223
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 | | 0.923801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.108185 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.158043 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.070249 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.087967 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.081326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.188517
Printed all double excitations greater than 0.066794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.7573 %
Double Excitation Contribution : 35.2427 %
||T1||/||T2|| : 1.3555
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 | | 0.606112 |
| 1 3 | 2 1 | 111 | | -0.221046 |
| 1 3 | 3 1 | 112 | | 0.332817 |
| 3 1 | 1 2 | 32 | | 0.318807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.172730 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.364742 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.145378 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.194729 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.195118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.160944
Printed all double excitations greater than 0.118731
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= 0.319672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180102 4.900819
2 0.319061 8.682096
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= 0.319061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180111 4.901079
2 0.319088 8.682839
Converged root to diff. -0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.710886540713403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6465 %
Double Excitation Contribution : 11.3535 %
||T1||/||T2|| : 2.7943
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 | | 0.922758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.109251 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.160499 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.070355 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.089072 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.083862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.188305
Printed all double excitations greater than 0.067390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1076 %
Double Excitation Contribution : 38.8924 %
||T1||/||T2|| : 1.2535
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 | | 0.578913 |
| 1 3 | 2 1 | 111 | | -0.209361 |
| 1 3 | 3 1 | 112 | | 0.316810 |
| 3 1 | 1 2 | 32 | | 0.335408 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.177301 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.391903 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.140847 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.213555 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.209219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.156343
Printed all double excitations greater than 0.124728
Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181325 4.934093
Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181309 4.933676
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.848665746592786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6450 %
Double Excitation Contribution : 10.3550 %
||T1||/||T2|| : 2.9423
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 | | 0.927918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.103425 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.148044 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.069742 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.083215 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.071179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.189362
Printed all double excitations greater than 0.064358
*******************************************************************************
--------------------------
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= 0.258738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1372223217 3.7340093181
2 0.2777689690 7.5584781379
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.892752672940006
@@ 3 2 -112.752206025611741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2479 %
Double Excitation Contribution (+/-): 0.4753 % / 2.2768 %
||T1||/||T2|| : 5.9444
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 | | 0.227909 |
| 3 1 | 1 3 | 63 | | 0.937075 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.062433 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.064012 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.037787 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.046286 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.044872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197229
Printed all double excitations greater than 0.033179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6123 %
Double Excitation Contribution (+/-): 4.1491 % / 17.2386 %
||T1||/||T2|| : 1.9172
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 | | 0.371711 |
| 1 3 | 3 1 | 112 | | 0.230803 |
| 3 1 | 1 2 | 32 | | -0.679184 |
| 3 1 | 1 3 | 63 | | 0.267399 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.230900 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.178690 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.234593 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.151300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.177327
Printed all double excitations greater than 0.092494
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= 0.277769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136986 3.727568
2 0.276938 7.535876
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= 0.276938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136994 3.727792
2 0.276973 7.536818
Converged root to diff. -0.000035 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.753002010344503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2176 %
Double Excitation Contribution (+/-): 0.4802 % / 2.3022 %
||T1||/||T2|| : 5.9110
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 | | 0.228778 |
| 3 1 | 1 3 | 63 | | 0.936761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.063077 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.064466 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038150 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.046688 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.045108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.033361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5471 %
Double Excitation Contribution (+/-): 4.4806 % / 17.9723 %
||T1||/||T2|| : 1.8584
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 | | 0.351973 |
| 1 3 | 3 1 | 112 | | 0.218969 |
| 3 1 | 1 2 | 32 | | -0.683458 |
| 3 1 | 1 3 | 63 | | 0.277123 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.238461 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.186528 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.239217 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.153439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.176122
Printed all double excitations greater than 0.094769
Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138658 3.773079
Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138648 3.772809
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.891326813944417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4186 %
Double Excitation Contribution (+/-): 0.4485 % / 2.1330 %
||T1||/||T2|| : 6.1431
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 | | 0.222792 |
| 3 1 | 1 3 | 63 | | 0.938884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.058681 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.061376 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.035595 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.044013 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.043428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197402
Printed all double excitations greater than 0.032134
*******************************************************************************
--------------------------
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= 0.120283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1521402613 4.1399471040
2 0.1547182401 4.2100974744
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.877834733345935
@@ 4 2 -112.875256754587909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9439 %
Double Excitation Contribution : 18.0561 %
||T1||/||T2|| : 2.1303
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 | | 0.627394 |
| 3 2 | 1 1 | 49 | | -0.627394 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.175474 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.175474 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.175474 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.175474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.181046
Printed all double excitations greater than 0.084985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8067 %
Double Excitation Contribution : 21.1933 %
||T1||/||T2|| : 1.9283
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 | | 0.615276 |
| 3 2 | 1 1 | 49 | | 0.615276 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.199072 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.186170 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.186170 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.199072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.177546
Printed all double excitations greater than 0.092072
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= 0.154718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151726 4.128680
2 0.154140 4.194354
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= 0.154140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151739 4.129027
2 0.154154 4.194754
Converged root to diff. -0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.875820622885314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4107 %
Double Excitation Contribution : 18.5893 %
||T1||/||T2|| : 2.0927
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 | | 0.625288 |
| 3 2 | 1 1 | 49 | | -0.625288 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.178801 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.178801 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.178801 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.178801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.180456
Printed all double excitations greater than 0.086231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2930 %
Double Excitation Contribution : 21.7070 %
||T1||/||T2|| : 1.8992
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 | | 0.613201 |
| 3 2 | 1 1 | 49 | | 0.613201 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.201937 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.189162 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.189162 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.201937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.176967
Printed all double excitations greater than 0.093182
Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151770 4.129861
Converged root to diff. -0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.878205401533492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4563 %
Double Excitation Contribution : 18.5437 %
||T1||/||T2|| : 2.0959
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 | | 0.625468 |
| 3 2 | 1 1 | 49 | | -0.625468 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.178529 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.178529 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.178529 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.178529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.180506
Printed all double excitations greater than 0.086125
*******************************************************************************
--------------------------
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= 0.112277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1371176988 3.7311623848
2 0.1474943141 4.0135244496
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.892857295815318
@@ 4 2 -112.882480680549051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6317 %
Double Excitation Contribution (+/-): 0.3196 % / 4.0487 %
||T1||/||T2|| : 4.6789
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 | | 0.677185 |
| 3 2 | 1 1 | 49 | | 0.677185 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.087310 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.068301 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.068301 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.087310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.041801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5117 %
Double Excitation Contribution (+/-): 0.3076 % / 5.1807 %
||T1||/||T2|| : 4.1498
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 | | 0.674004 |
| 3 2 | 1 1 | 49 | | -0.674004 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.102243 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.077216 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.077216 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.102243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194434
Printed all double excitations greater than 0.046854
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= 0.147494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136954 3.726697
2 0.147080 4.002254
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= 0.147080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136949 3.726564
2 0.147076 4.002140
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.882899051119026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4664 %
Double Excitation Contribution (+/-): 0.3202 % / 4.2135 %
||T1||/||T2|| : 4.5888
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 | | 0.676540 |
| 3 2 | 1 1 | 49 | | 0.676540 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.089532 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.070499 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.070499 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.089532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195414
Printed all double excitations greater than 0.042585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3300 %
Double Excitation Contribution (+/-): 0.3092 % / 5.3608 %
||T1||/||T2|| : 4.0788
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 | | 0.673289 |
| 3 2 | 1 1 | 49 | | -0.673289 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.104333 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.079343 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.079343 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.104333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194247
Printed all double excitations greater than 0.047623
Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137010 3.728238
Converged root to diff. -0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.892964761866679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5179 %
Double Excitation Contribution (+/-): 0.3196 % / 4.1624 %
||T1||/||T2|| : 4.6164
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 | | 0.676741 |
| 3 2 | 1 1 | 49 | | 0.676741 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.088824 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.069869 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.069869 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.088824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195467
Printed all double excitations greater than 0.042342
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.5099788794
Total MP2 energy: -112.9692438717
Total CC2 energy: -113.0669430571
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1967243 | 5.35314 | 43175.990 | 89.34 |
| ^1A1 | 2 | 0.2041373 | 5.55486 | 44802.956 | 82.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1394985 | 3.79595 | 30616.380 | 97.23 |
| ^3A1 | 2 | 0.1648844 | 4.48673 | 36187.941 | 96.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2112103 | 5.74732 | 46355.300 | 90.61 |
| ^1B1 | 2 | 0.3711615 | 10.09982 | 81460.534 | 91.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1714561 | 4.66556 | 37630.257 | 97.69 |
| ^3B1 | 2 | 0.3283214 | 8.93408 | 72058.224 | 96.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2112103 | 5.74732 | 46355.300 | 90.61 |
| ^1B2 | 2 | 0.3711615 | 10.09982 | 81460.534 | 91.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1714561 | 4.66556 | 37630.257 | 97.69 |
| ^3B2 | 2 | 0.3283214 | 8.93408 | 72058.224 | 96.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1853577 | 5.04384 | 40681.313 | 87.26 |
| ^1A2 | 2 | 0.1967254 | 5.35317 | 43176.234 | 84.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1648844 | 4.48673 | 36187.941 | 96.64 |
| ^3A2 | 2 | 0.1837979 | 5.00139 | 40338.968 | 95.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8702187720
2 ^1A1 -112.8628057651
1 ^3A1 -112.9274445634
2 ^3A1 -112.9020586637
1 ^1B1 -112.8557327662
2 ^1B1 -112.6957815512
1 ^3B1 -112.8954869896
2 ^3B1 -112.7386216281
1 ^1B2 -112.8557327662
2 ^1B2 -112.6957815512
1 ^3B2 -112.8954869896
2 ^3B2 -112.7386216281
1 ^1A2 -112.8815853560
2 ^1A2 -112.8702176574
1 ^3A2 -112.9020586637
2 ^3A2 -112.8831451939
Total SCF energy: -112.5099788794
Total RSTAR energy: -113.0669430571
Total CCSD energy: -112.9493733447
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1202818 | 3.27303 | 26398.806 | 90.85 |
| ^1A1 | 2 | 0.2186494 | 5.94975 | 47988.005 | 90.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0745065 | 2.02743 | 16352.291 | 98.10 |
| ^3A1 | 2 | 0.0989046 | 2.69133 | 21707.046 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1611017 | 4.38380 | 35357.732 | 92.46 |
| ^1B1 | 2 | 0.2970435 | 8.08297 | 65193.518 | 90.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1195824 | 3.25400 | 26245.303 | 98.37 |
| ^3B1 | 2 | 0.2587381 | 7.04062 | 56786.445 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1611017 | 4.38380 | 35357.732 | 92.46 |
| ^1B2 | 2 | 0.2970435 | 8.08297 | 65193.518 | 90.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1195824 | 3.25400 | 26245.303 | 98.37 |
| ^3B2 | 2 | 0.2587381 | 7.04062 | 56786.445 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1176021 | 3.20012 | 25810.677 | 89.93 |
| ^1A2 | 2 | 0.1202828 | 3.27306 | 26399.031 | 86.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.0989046 | 2.69133 | 21707.046 | 97.61 |
| ^3A2 | 2 | 0.1122768 | 3.05521 | 24641.917 | 96.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8290915326
2 ^1A1 -112.7307239049
1 ^3A1 -112.8748668221
2 ^3A1 -112.8504687653
1 ^1B1 -112.7882716624
2 ^1B1 -112.6523298169
1 ^3B1 -112.8297909452
2 ^3B1 -112.6906352589
1 ^1B2 -112.7882716624
2 ^1B2 -112.6523298169
1 ^3B2 -112.8297909452
2 ^3B2 -112.6906352589
1 ^1A2 -112.8317712462
2 ^1A2 -112.8290905065
1 ^3A2 -112.8504687653
2 ^3A2 -112.8370965103
Total SCF energy: -112.5099788794
Total RSTAR energy: -112.9493733447
Total CC3 energy: -113.0299749946
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1541477 | 4.19457 | 33831.508 | 84.99 |
| ^1A1 | 2 | 0.2343651 | 6.37740 | 51437.189 | 60.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1145697 | 3.11760 | 25145.147 | 96.72 |
| ^3A1 | 2 | 0.1369970 | 3.72788 | 30067.373 | 95.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1813092 | 4.93368 | 39792.780 | 89.65 |
| ^1B1 | 2 | 0.3190885 | 8.68284 | 70031.820 | 61.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1386482 | 3.77281 | 30429.758 | 97.42 |
| ^3B1 | 2 | 0.2769730 | 7.53682 | 60788.543 | 77.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1813092 | 4.93368 | 39792.780 | 89.65 |
| ^1B2 | 2 | 0.3190885 | 8.68284 | 70031.820 | 61.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1386482 | 3.77281 | 30429.758 | 97.42 |
| ^3B2 | 2 | 0.2769730 | 7.53682 | 60788.543 | 77.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1517696 | 4.12986 | 33309.575 | 81.46 |
| ^1A2 | 2 | 0.1541544 | 4.19475 | 33832.974 | 78.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1370102 | 3.72824 | 30070.270 | 95.52 |
| ^3A2 | 2 | 0.1470759 | 4.00214 | 32279.438 | 94.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8758273005
2 ^1A1 -112.7956099160
1 ^3A1 -112.9154052720
2 ^3A1 -112.8929779635
1 ^1B1 -112.8486657466
2 ^1B1 -112.7108865407
1 ^3B1 -112.8913268139
2 ^3B1 -112.7530020103
1 ^1B2 -112.8486657466
2 ^1B2 -112.7108865407
1 ^3B2 -112.8913268139
2 ^3B2 -112.7530020103
1 ^1A2 -112.8782054015
2 ^1A2 -112.8758206229
1 ^3A2 -112.8929647619
2 ^3A2 -112.8828990511
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 34502.829 8664.232
Date and time (Linux) : Sat Jan 25 15:57:15 2020
Host name : nazare021.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 35 minutes 10 seconds
Total wall time used in DALTON: 2 hours 24 minutes 26 seconds
Date and time (Linux) : Sat Jan 25 15:57:15 2020
Host name : nazare021.cluster
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