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BSE-PES/Data/diatomics/CO/QZ/co_co-34.out
Pierre-Francois Loos 6ff9ad3d11 revision
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sun Jan 26 08:40:54 2020
Host name : nazare088.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.MAX IT
100
*CCEXCI
.NCCEXCI
1 1 1 1
1 1 1 1
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 3.400
*******************************************************************
*********** 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 1.45740753 Isotope 1
6 : 0.00000000 0.00000000 -1.94259247 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 -1.9425924672
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4574075328
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 : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.194437 0.000000 1.000000 0.000000
IC 22.194437 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22770.53 MHz ( 0.759543 cm-1)
@ Nuclear repulsion energy : 14.117647058824 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 0.00370546 0.00941834 0.03141619
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673056 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.66 seconds
Total CPU time used in HERMIT: 5.00 seconds
Total wall time used in HERMIT: 1.26 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 1 1 1 1
NCCEXCI for triplet: 1 1 1 1
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.681356 -11.338967 -1.339136 -0.796680 -0.545386
-0.303374
Huckel EWMO eigenvalues for symmetry : 2
-0.638440 -0.384660
Huckel EWMO eigenvalues for symmetry : 3
-0.638440 -0.384660
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sun Jan 26 08:40:56 2020
Host name : nazare088.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.22 seconds
WALL time used in FORMSUP is 0.63 seconds
@ 1 -112.082846680 2.46D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.989437
@ MULPOP C 1.21; O -1.21;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.530454247 4.17D+00 5.52D-01 5 1 1 0
Virial theorem: -V/T = 2.026373
@ MULPOP C -0.99; O 0.99;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.364890722 8.70D-01 -8.34D-01 5 1 1 0
Virial theorem: -V/T = 2.014670
@ MULPOP C 0.11; O -0.11;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.413380652 1.10D-01 -4.85D-02 5 1 1 0
Virial theorem: -V/T = 2.008505
@ MULPOP C 0.43; O -0.43;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.417926337 1.13D-01 -4.55D-03 5 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 2.008169
@ MULPOP C 0.47; O -0.47;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.421143148 9.30D-02 -3.22D-03 5 1 1 0
Virial theorem: -V/T = 2.008154
@ MULPOP C 0.47; O -0.47;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.430524005 6.52D-02 -9.38D-03 5 1 1 0
Virial theorem: -V/T = 2.007085
@ MULPOP C 0.42; O -0.42;
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 8 -112.430586178 3.85D-02 -6.22D-05 5 1 1 0
Virial theorem: -V/T = 2.006983
@ MULPOP C 0.45; O -0.45;
8 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 9 -112.431085566 1.98D-02 -4.99D-04 5 1 1 0
Virial theorem: -V/T = 2.006468
@ MULPOP C 0.43; O -0.43;
9 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 10 -112.431135638 1.86D-03 -5.01D-05 5 1 1 0
Virial theorem: -V/T = 2.006558
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 11 -112.431136665 2.56D-04 -1.03D-06 5 1 1 0
Virial theorem: -V/T = 2.006536
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 12 -112.431136672 9.87D-05 -6.88D-09 5 1 1 0
Virial theorem: -V/T = 2.006537
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 13 -112.431136674 5.04D-05 -1.54D-09 5 1 1 0
Virial theorem: -V/T = 2.006536
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 14 -112.431136674 1.07D-05 -3.91D-10 5 1 1 0
Virial theorem: -V/T = 2.006536
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 15 -112.431136674 3.09D-07 -2.07D-11 5 1 1 0
@ *** DIIS converged in 15 iterations !
@ Converged SCF energy, gradient: -112.431136674015 3.09D-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 -20.61767205 -11.52985810 -1.21698520 -0.81205430 -0.47986741
0.12890882 0.17963533 0.28371967 0.48265609 0.53879573
0.70852175 0.77939661 0.84143141 1.12865786 1.28102470
1.57103776 1.67194197 1.86155748 1.89961068 1.90405562
2.03378661 2.19735231 2.38595219 3.15776971 3.50286431
2 B1 -0.47512981 -0.02411795 0.27410833 0.55587742 0.66385371
0.94672882 1.43705419 1.72017089 1.80994515 1.96133149
2.22532488 2.32094986 3.48394567 3.59656561 3.92561146
4.15130870 4.45137330 4.99216886 5.54108563 6.07471595
6.12097317
3 B2 -0.47512981 -0.02411795 0.27410833 0.55587742 0.66385371
0.94672882 1.43705419 1.72017089 1.80994515 1.96133149
2.22532488 2.32094986 3.48394567 3.59656561 3.92561146
4.15130870 4.45137330 4.99216886 5.54108563 6.07471595
6.12097317
4 A2 0.53879573 1.28102470 1.67194197 1.89961068 3.50286431
3.73294261 4.19115160 4.95651324 5.11175596 6.16089793
7.30673271 9.38935552 9.39880058 11.54926031 12.18357135
21.36045665
E(LUMO) : -0.02411795 au (symmetry 2)
- E(HOMO) : -0.47512981 au (symmetry 3)
------------------------------------------
gap : 0.45101186 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 3.168 1.123
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.431136674015
@ Nuclear repulsion: 14.117647058824
@ Electronic energy: -126.548783732839
@ Final gradient norm: 0.000000308635
Date and time (Linux) : Sun Jan 26 08:40:57 2020
Host name : nazare088.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 26Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0000 1.0019 -0.0029 0.0037 -0.0024 -0.0017 0.0121
2 C :s 0.0002 0.0050 0.2016 -0.9738 -0.1352 0.3471 -0.2329
3 C :s 0.0004 0.0064 -0.0080 -0.0130 0.0122 0.2511 -1.3108
4 C :s -0.0011 -0.0155 0.0053 -0.0364 -0.0049 0.0594 -0.2077
5 C :s 0.0000 -0.0055 -0.0144 0.1064 -0.1110 -0.5417 6.0199
6 C :pz 0.0001 0.0126 0.1091 0.0744 0.7951 0.5086 0.2780
7 C :pz 0.0004 -0.0070 0.0059 -0.0067 -0.0073 0.1591 -0.1669
8 C :pz -0.0016 -0.0074 -0.0308 0.0017 0.0047 -0.7244 0.8217
9 C :pz -0.0000 -0.0031 -0.0143 0.0019 -0.0631 0.9509 0.0502
10 C :dxx -0.0001 -0.0009 0.0008 -0.0030 -0.0007 -0.0053 0.0227
11 C :dyy -0.0001 -0.0009 0.0008 -0.0030 -0.0007 -0.0053 0.0227
12 C :dzz 0.0001 -0.0015 0.0011 -0.0042 -0.0002 0.0024 0.0195
13 C :dxx 0.0004 0.0040 -0.0085 0.0098 -0.0031 0.0806 -0.2777
14 C :dyy 0.0004 0.0040 -0.0085 0.0098 -0.0031 0.0806 -0.2777
15 C :dzz -0.0006 0.0070 0.0061 0.0093 0.0221 -0.0148 -0.2831
16 C :dxx 0.0000 0.0014 -0.0052 -0.0038 0.0091 0.1572 -0.9178
17 C :dyy 0.0000 0.0014 -0.0052 -0.0038 0.0091 0.1572 -0.9178
18 C :dzz -0.0002 0.0015 0.0019 -0.0076 0.0167 0.2224 -0.8973
22 C :fxxz 0.0002 0.0003 0.0020 -0.0001 -0.0004 0.0800 -0.0803
23 C :fyyz 0.0002 0.0003 0.0020 -0.0001 -0.0004 0.0800 -0.0803
24 C :fzzz 0.0001 0.0006 0.0043 -0.0012 -0.0021 0.0837 -0.0791
26 C :g500 -0.0001 -0.0006 0.0010 -0.0019 0.0004 -0.0055 0.0119
27 C :g500 0.0000 -0.0008 0.0002 -0.0019 -0.0007 -0.0004 0.0109
29 C :g500 0.0000 -0.0008 0.0002 -0.0019 -0.0007 -0.0004 0.0109
31 O :s 1.0016 0.0000 -0.0066 -0.0002 -0.0026 -0.0055 -0.0058
32 O :s 0.0053 0.0002 0.9157 0.2677 -0.1713 -0.2189 -0.1545
33 O :s 0.0004 -0.0001 0.0054 0.0052 0.0051 0.0532 0.0606
34 O :s -0.0034 -0.0001 -0.0103 -0.0013 0.0040 0.1903 0.1775
35 O :s -0.0020 0.0000 0.0001 0.0377 -0.1257 -1.1278 -1.0352
36 O :pz -0.0080 0.0002 -0.0192 0.1825 -0.5114 0.6079 0.1265
37 O :pz 0.0052 -0.0012 0.0028 -0.0037 -0.0023 0.1130 0.1358
38 O :pz 0.0019 0.0030 -0.0163 -0.0004 0.0338 -0.4619 -0.5467
39 O :pz 0.0017 0.0001 0.0018 -0.0067 -0.0312 0.6346 0.4083
46 O :dxx 0.0001 -0.0000 0.0022 0.0022 0.0051 0.0850 0.0863
47 O :dyy 0.0001 -0.0000 0.0022 0.0022 0.0051 0.0850 0.0863
48 O :dzz 0.0007 -0.0005 0.0036 -0.0071 0.0227 0.0545 0.0626
52 O :fxxz 0.0001 -0.0004 0.0017 -0.0007 -0.0027 0.0505 0.0565
53 O :fyyz 0.0001 -0.0004 0.0017 -0.0007 -0.0027 0.0505 0.0565
54 O :fzzz 0.0001 -0.0002 0.0007 0.0013 -0.0070 0.0554 0.0639
Orbital 8 9 10 11 12 13 14
1 C :s -0.0006 0.0091 0.0000 -0.0298 0.0583 -0.0212 0.0247
2 C :s 0.1623 0.0316 0.0000 -0.2799 0.8139 -0.2675 0.2370
3 C :s 0.2070 0.1104 -0.0000 0.7063 -3.1570 1.0769 -1.1900
4 C :s 0.4357 -0.7833 -0.0000 -0.4962 2.6125 -1.7955 1.5197
5 C :s -2.3092 0.4730 -0.0000 0.5702 8.4260 0.8321 0.1118
6 C :pz 0.5753 0.0112 0.0000 -0.0674 -0.0954 0.7749 0.8163
7 C :pz -0.7877 0.5095 0.0000 -0.7318 -0.2892 1.0866 3.7381
8 C :pz 3.5816 -2.2017 -0.0000 3.5205 1.4071 -4.7066 -15.4664
9 C :pz -2.5087 0.1736 -0.0000 0.9112 1.0969 2.2405 0.0519
10 C :dxx 0.0112 0.0195 -0.1999 0.0318 0.0136 -0.1107 0.1047
11 C :dyy 0.0112 0.0195 0.1999 0.0318 0.0136 -0.1107 0.1047
12 C :dzz -0.0190 -0.0628 -0.0000 -0.0720 0.1107 0.1683 -0.2118
13 C :dxx -0.0328 -0.0965 1.0326 -0.0528 -0.4740 0.7057 -0.7275
14 C :dyy -0.0328 -0.0965 -1.0326 -0.0528 -0.4740 0.7057 -0.7275
15 C :dzz 0.1465 0.3337 0.0000 0.4529 -0.9801 -0.7290 0.9575
16 C :dxx 0.2854 0.0604 -0.6519 0.4770 -2.0800 0.0094 -0.2071
17 C :dyy 0.2854 0.0604 0.6519 0.4770 -2.0800 0.0094 -0.2071
18 C :dzz 0.0224 -0.6179 -0.0000 0.5463 -1.3510 1.5754 -1.8343
19 C :fxxz -0.0210 0.0059 -0.0004 -0.0142 -0.0065 0.0322 0.0745
20 C :fyyz -0.0210 0.0059 0.0004 -0.0142 -0.0065 0.0322 0.0745
21 C :fzzz -0.0180 0.0144 -0.0000 -0.0230 -0.0105 0.0236 0.0682
22 C :fxxz -0.3641 0.2321 0.0006 -0.3392 -0.1412 0.5159 1.5991
23 C :fyyz -0.3641 0.2321 -0.0006 -0.3392 -0.1412 0.5159 1.5991
24 C :fzzz -0.3880 0.1640 0.0000 -0.2978 -0.1196 0.5530 1.6518
25 C :g500 0.0058 0.0104 -0.0963 0.0165 -0.0041 -0.0479 0.0474
26 C :g500 0.0116 0.0208 -0.0000 0.0329 -0.0083 -0.0959 0.0947
27 C :g500 -0.0025 -0.0143 -0.0955 -0.0189 0.0356 0.0325 -0.0556
28 C :g500 0.0058 0.0104 0.0963 0.0165 -0.0041 -0.0479 0.0474
29 C :g500 -0.0025 -0.0143 0.0955 -0.0189 0.0356 0.0325 -0.0556
30 C :g500 -0.0100 -0.0312 -0.0000 -0.0313 0.0417 0.0823 -0.1009
31 O :s 0.0224 -0.0773 -0.0000 -0.0859 -0.0520 -0.0524 0.0237
32 O :s 0.0907 -0.0508 -0.0000 -0.1014 -0.0527 -0.1414 0.1388
33 O :s -0.2535 0.8233 -0.0000 0.9747 0.6136 0.5909 -0.1671
34 O :s -0.4517 -0.0131 -0.0000 1.3906 1.0126 1.1325 -0.8264
35 O :s 2.8489 -2.4856 0.0000 -7.8836 -5.5542 -6.5922 4.8803
36 O :pz 0.3436 0.3715 -0.0000 -0.4303 -0.0114 0.2689 -0.2920
37 O :pz -0.1163 -0.5030 0.0000 0.9131 0.1717 -0.2638 0.5104
38 O :pz 0.4839 2.1348 -0.0000 -3.5064 -0.7304 0.9244 -1.9714
39 O :pz -0.5554 -1.6621 -0.0000 3.0418 1.0641 1.1420 -1.5597
40 O :dxx -0.0094 0.0294 -0.0032 0.0337 0.0194 0.0193 -0.0051
41 O :dyy -0.0094 0.0294 0.0032 0.0337 0.0194 0.0193 -0.0051
42 O :dzz -0.0061 0.0284 -0.0000 0.0339 0.0249 0.0232 -0.0164
43 O :dxx -0.0169 0.0625 0.0085 0.0596 0.0447 0.0393 -0.0164
44 O :dyy -0.0169 0.0625 -0.0085 0.0596 0.0447 0.0393 -0.0164
45 O :dzz -0.0227 0.0552 -0.0000 0.0865 0.0359 0.0412 0.0193
46 O :dxx -0.2835 0.5337 -0.0201 0.9921 0.6370 0.6571 -0.3126
47 O :dyy -0.2835 0.5337 0.0201 0.9921 0.6370 0.6571 -0.3126
48 O :dzz -0.2083 0.7166 -0.0000 0.8670 0.5780 0.5520 -0.2650
49 O :fxxz -0.0028 -0.0154 0.0007 0.0153 0.0057 -0.0009 0.0056
50 O :fyyz -0.0028 -0.0154 -0.0007 0.0153 0.0057 -0.0009 0.0056
51 O :fzzz -0.0011 -0.0114 0.0000 0.0124 0.0022 -0.0029 0.0031
52 O :fxxz -0.0429 -0.2364 -0.0016 0.3701 0.0701 -0.1020 0.1792
53 O :fyyz -0.0429 -0.2364 0.0016 0.3701 0.0701 -0.1020 0.1792
54 O :fzzz -0.0578 -0.2502 0.0000 0.3818 0.0850 -0.0925 0.2147
55 O :g500 -0.0030 0.0106 -0.0009 0.0108 0.0063 0.0061 -0.0004
56 O :g500 -0.0061 0.0211 -0.0000 0.0215 0.0126 0.0123 -0.0008
57 O :g500 -0.0061 0.0171 -0.0009 0.0234 0.0158 0.0149 -0.0067
58 O :g500 -0.0030 0.0106 0.0009 0.0108 0.0063 0.0061 -0.0004
59 O :g500 -0.0061 0.0171 0.0009 0.0234 0.0158 0.0149 -0.0067
60 O :g500 -0.0020 0.0071 -0.0000 0.0123 0.0091 0.0090 -0.0096
Orbital 15
13 C :dxx 0.0208
14 C :dyy -0.0208
16 C :dxx 0.0943
17 C :dyy -0.0943
19 C :fxxz 0.0128
20 C :fyyz -0.0128
22 C :fxxz -0.1023
23 C :fyyz 0.1023
40 O :dxx -0.0414
41 O :dyy 0.0414
43 O :dxx 0.1317
44 O :dyy -0.1317
46 O :dxx -0.5107
47 O :dyy 0.5107
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.2144 -0.8123 0.5408 -0.0796 0.0660 1.2304 0.0036
2 C :px -0.0036 -0.0707 -1.0300 -0.1091 -0.0702 2.8788 -0.5314
3 C :px 0.0352 0.3656 4.7510 0.5281 0.3235 -12.1997 2.1257
4 C :px -0.0219 -0.3394 -2.0088 0.2434 -0.6390 1.3189 -0.0225
5 C :dxz -0.0025 0.0058 0.0202 -0.1876 -0.3525 0.0008 0.3767
6 C :dxz -0.0080 -0.0263 -0.0966 0.9524 1.8036 0.0063 -2.2194
7 C :dxz -0.0275 0.0240 0.0477 -0.5738 -1.3807 0.0355 0.9475
8 C :fxxx -0.0005 -0.0032 -0.0262 -0.0030 -0.0017 0.0654 -0.0143
9 C :fxyy -0.0005 -0.0032 -0.0262 -0.0030 -0.0017 0.0654 -0.0143
10 C :fxzz -0.0005 -0.0016 -0.0273 -0.0065 0.0012 0.0611 0.0036
11 C :fxxx -0.0035 -0.0413 -0.4865 -0.0619 -0.0268 1.3123 -0.1888
12 C :fxyy -0.0035 -0.0413 -0.4865 -0.0619 -0.0268 1.3123 -0.1888
13 C :fxzz -0.0090 -0.0355 -0.4880 -0.0483 -0.0386 1.3235 -0.4042
14 C :g500 -0.0001 0.0028 0.0094 -0.0894 -0.1670 -0.0008 0.1855
15 C :g500 -0.0001 0.0028 0.0094 -0.0894 -0.1670 -0.0008 0.1855
16 C :g500 -0.0006 0.0027 0.0095 -0.0902 -0.1662 -0.0007 0.1933
17 O :px -0.8976 0.3155 0.0299 0.6332 -0.2287 0.1291 0.1801
18 O :px -0.0060 0.0441 0.0355 -1.1227 0.7374 -0.1063 0.2172
19 O :px 0.0574 -0.1743 -0.1283 4.2971 -2.7972 0.4065 -0.8040
20 O :px -0.0673 0.1333 0.1522 -1.6046 1.6088 -0.2507 -0.4733
21 O :dxz 0.0017 0.0004 -0.0024 -0.0003 0.0067 0.0044 0.0606
22 O :dxz 0.0026 0.0037 0.0074 0.0028 0.0021 -0.0075 -0.1600
23 O :dxz 0.0142 0.0080 -0.0062 -0.0154 0.0001 0.0142 0.9986
24 O :fxxx -0.0004 0.0007 0.0002 -0.0186 0.0119 -0.0009 0.0046
25 O :fxyy -0.0004 0.0007 0.0002 -0.0186 0.0119 -0.0009 0.0046
26 O :fxzz -0.0013 0.0010 0.0006 -0.0178 0.0093 -0.0013 0.0020
27 O :fxxx -0.0056 0.0194 0.0128 -0.4757 0.3053 -0.0401 0.0960
28 O :fxyy -0.0056 0.0194 0.0128 -0.4757 0.3053 -0.0401 0.0960
29 O :fxzz -0.0097 0.0187 0.0137 -0.4763 0.3129 -0.0387 0.1039
Orbital 8 9 10 11
1 C :px -0.0043 0.0000 -0.0773 1.0319
2 C :px -0.1396 0.0000 -0.0337 -2.5270
3 C :px 0.6510 -0.0000 -0.0388 11.7036
4 C :px -0.0432 -0.0000 -0.3997 -1.3318
5 C :dxz -0.9748 0.0000 -0.5174 -0.0326
6 C :dxz 5.9277 -0.0000 3.1906 0.2270
7 C :dxz -1.0167 -0.0000 -0.8688 -0.0741
8 C :fxxx -0.0042 -0.0228 -0.0012 -0.0965
9 C :fxyy -0.0042 0.0685 -0.0012 -0.0965
10 C :fxzz -0.0034 0.0000 0.0268 -0.0989
11 C :fxxx -0.0716 0.2153 0.0837 -1.6863
12 C :fxyy -0.0716 -0.6460 0.0837 -1.6863
13 C :fxzz -0.0864 0.0000 -0.1596 -1.6930
14 C :g500 -0.5016 0.0001 -0.2636 -0.0176
15 C :g500 -0.5016 -0.0002 -0.2636 -0.0176
16 C :g500 -0.5063 0.0000 -0.2608 -0.0193
17 O :px -0.2698 0.0000 0.5576 0.0412
18 O :px -1.4784 -0.0000 3.4956 0.3095
19 O :px 5.5004 0.0000 -12.8602 -1.1111
20 O :px -0.4256 0.0000 1.7142 0.2033
21 O :dxz 0.0303 0.0000 -0.0013 -0.0069
22 O :dxz -0.0951 -0.0000 -0.0284 0.0332
23 O :dxz 0.3931 -0.0000 -0.2843 -0.0526
24 O :fxxx -0.0229 -0.0007 0.0546 0.0025
25 O :fxyy -0.0229 0.0020 0.0546 0.0025
26 O :fxzz -0.0274 -0.0000 0.0514 0.0047
27 O :fxxx -0.6387 0.0047 1.4651 0.1220
28 O :fxyy -0.6387 -0.0140 1.4651 0.1220
29 O :fxzz -0.5990 -0.0000 1.4946 0.0922
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.2144 -0.8123 0.5408 0.0796 0.0660 1.2304 0.0036
2 C :py -0.0036 -0.0707 -1.0300 0.1091 -0.0702 2.8788 -0.5314
3 C :py 0.0352 0.3656 4.7510 -0.5281 0.3235 -12.1997 2.1257
4 C :py -0.0219 -0.3394 -2.0088 -0.2434 -0.6390 1.3189 -0.0225
5 C :dyz -0.0025 0.0058 0.0202 0.1876 -0.3525 0.0008 0.3767
6 C :dyz -0.0080 -0.0263 -0.0966 -0.9524 1.8036 0.0063 -2.2194
7 C :dyz -0.0275 0.0240 0.0477 0.5738 -1.3807 0.0355 0.9475
8 C :fxxy -0.0005 -0.0032 -0.0262 0.0030 -0.0017 0.0654 -0.0143
9 C :fyyy -0.0005 -0.0032 -0.0262 0.0030 -0.0017 0.0654 -0.0143
10 C :fyzz -0.0005 -0.0016 -0.0273 0.0065 0.0012 0.0611 0.0036
11 C :fxxy -0.0035 -0.0413 -0.4865 0.0619 -0.0268 1.3123 -0.1888
12 C :fyyy -0.0035 -0.0413 -0.4865 0.0619 -0.0268 1.3123 -0.1888
13 C :fyzz -0.0090 -0.0355 -0.4880 0.0483 -0.0386 1.3235 -0.4042
14 C :g500 -0.0001 0.0028 0.0094 0.0894 -0.1670 -0.0008 0.1855
15 C :g500 -0.0001 0.0028 0.0094 0.0894 -0.1670 -0.0008 0.1855
16 C :g500 -0.0006 0.0027 0.0095 0.0902 -0.1662 -0.0007 0.1933
17 O :py -0.8976 0.3155 0.0299 -0.6332 -0.2287 0.1291 0.1801
18 O :py -0.0060 0.0441 0.0355 1.1227 0.7374 -0.1063 0.2172
19 O :py 0.0574 -0.1743 -0.1283 -4.2971 -2.7972 0.4065 -0.8040
20 O :py -0.0673 0.1333 0.1522 1.6046 1.6088 -0.2507 -0.4733
21 O :dyz 0.0017 0.0004 -0.0024 0.0003 0.0067 0.0044 0.0606
22 O :dyz 0.0026 0.0037 0.0074 -0.0028 0.0021 -0.0075 -0.1600
23 O :dyz 0.0142 0.0080 -0.0062 0.0154 0.0001 0.0142 0.9986
24 O :fxxy -0.0004 0.0007 0.0002 0.0186 0.0119 -0.0009 0.0046
25 O :fyyy -0.0004 0.0007 0.0002 0.0186 0.0119 -0.0009 0.0046
26 O :fyzz -0.0013 0.0010 0.0006 0.0178 0.0093 -0.0013 0.0020
27 O :fxxy -0.0056 0.0194 0.0128 0.4757 0.3053 -0.0401 0.0960
28 O :fyyy -0.0056 0.0194 0.0128 0.4757 0.3053 -0.0401 0.0960
29 O :fyzz -0.0097 0.0187 0.0137 0.4763 0.3129 -0.0387 0.1039
Orbital 8 9 10 11
1 C :py -0.0043 -0.0000 -0.0773 1.0319
2 C :py -0.1396 0.0000 -0.0337 -2.5270
3 C :py 0.6510 0.0000 -0.0388 11.7036
4 C :py -0.0432 0.0000 -0.3997 -1.3318
5 C :dyz -0.9748 -0.0000 -0.5174 -0.0326
6 C :dyz 5.9277 0.0000 3.1906 0.2270
7 C :dyz -1.0167 -0.0000 -0.8688 -0.0741
8 C :fxxy -0.0042 0.0685 -0.0012 -0.0965
9 C :fyyy -0.0042 -0.0228 -0.0012 -0.0965
10 C :fyzz -0.0034 -0.0000 0.0268 -0.0989
11 C :fxxy -0.0716 -0.6460 0.0837 -1.6863
12 C :fyyy -0.0716 0.2153 0.0837 -1.6863
13 C :fyzz -0.0864 0.0000 -0.1596 -1.6930
14 C :g500 -0.5016 -0.0002 -0.2636 -0.0176
15 C :g500 -0.5016 0.0001 -0.2636 -0.0176
16 C :g500 -0.5063 0.0000 -0.2608 -0.0193
17 O :py -0.2698 0.0000 0.5576 0.0412
18 O :py -1.4784 0.0000 3.4956 0.3095
19 O :py 5.5004 0.0000 -12.8602 -1.1111
20 O :py -0.4256 0.0000 1.7142 0.2033
21 O :dyz 0.0303 0.0000 -0.0013 -0.0069
22 O :dyz -0.0951 -0.0000 -0.0284 0.0332
23 O :dyz 0.3931 -0.0000 -0.2843 -0.0526
24 O :fxxy -0.0229 0.0020 0.0546 0.0025
25 O :fyyy -0.0229 -0.0007 0.0546 0.0025
26 O :fyzz -0.0274 -0.0000 0.0514 0.0047
27 O :fxxy -0.6387 -0.0140 1.4651 0.1220
28 O :fyyy -0.6387 0.0047 1.4651 0.1220
29 O :fyzz -0.5990 -0.0000 1.4946 0.0922
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.3998 0.0001 -1.1504 0.1295 0.6861 2.5900 0.2275
2 C :dxy 2.0651 -0.0416 6.9510 -0.7771 -3.1167 -11.7533 -1.0470
3 C :dxy -1.3038 -0.1886 -1.2394 0.2007 0.3543 1.0365 0.1897
4 C :fxyz -0.0008 -0.0255 -0.0099 -0.1042 0.0116 -0.0021 0.0174
5 C :fxyz 0.0012 0.2046 0.1002 1.0266 0.2127 -0.0614 0.0869
6 C :g500 -0.1925 0.0024 -0.5922 0.0664 0.3451 1.2342 0.1137
7 C :g500 -0.1925 0.0024 -0.5922 0.0664 0.3451 1.2342 0.1137
8 C :g500 -0.1910 0.0078 -0.5957 0.0640 0.2370 1.2675 0.0533
9 O :dxy -0.0063 0.0827 0.0001 -0.0167 0.0127 0.0063 0.0093
10 O :dxy 0.0169 -0.2634 0.0063 0.0267 -0.1348 -0.0689 1.0042
11 O :dxy -0.0401 1.0214 0.0659 -0.3779 0.0110 0.0158 -0.7531
12 O :fxyz 0.0013 0.0005 0.0031 0.0093 -0.0888 0.0260 -0.0067
13 O :fxyz -0.0032 -0.0090 -0.0246 -0.0798 0.9838 -0.2963 0.0581
14 O :g500 -0.0017 0.0162 -0.0011 -0.0007 0.0039 0.0019 0.0326
15 O :g500 -0.0017 0.0162 -0.0011 -0.0007 0.0039 0.0019 0.0326
16 O :g500 -0.0019 0.0174 0.0001 0.0008 0.0010 -0.0004 0.0357
Orbital 8 9 10
1 C :dxy -0.0000 0.0083 -0.0199
2 C :dxy 0.0000 -0.0305 0.1476
3 C :dxy -0.0000 0.0470 -0.0415
4 C :fxyz -0.0000 0.0758 1.1850
5 C :fxyz 0.0000 0.0317 -0.5803
6 C :g500 -0.2887 -0.1055 -0.0077
7 C :g500 0.2887 -0.1055 -0.0077
8 C :g500 -0.0000 0.6484 -0.0610
9 O :dxy -0.0000 0.0011 -0.0237
10 O :dxy 0.0000 0.1049 0.0430
11 O :dxy 0.0000 -0.1572 0.1126
13 O :fxyz 0.0000 0.2383 -0.1066
16 O :g500 0.0000 0.0276 -0.0265
Total CPU time used in SIRIUS : 3.27 seconds
Total wall time used in SIRIUS : 1.15 seconds
Date and time (Linux) : Sun Jan 26 08:40:57 2020
Host name : nazare088.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -112.9216177685570273
Iter. 1: Coupled cluster CC2 energy : -112.9193336272705324
Iter. 2: Coupled cluster CC2 energy : -112.9602791009827740
Iter. 3: Coupled cluster CC2 energy : -112.9617920608749273
Iter. 4: Coupled cluster CC2 energy : -112.8613431616166736
Iter. 5: Coupled cluster CC2 energy : -112.7491626924069692
Iter. 6: Coupled cluster CC2 energy : -112.5066992574198110
Iter. 7: Coupled cluster CC2 energy : -112.8173697148534274
Iter. 8: Coupled cluster CC2 energy : -112.6435553614705185
Iter. 9: Coupled cluster CC2 energy : -112.7280991037280842
Iter. 10: Coupled cluster CC2 energy : -112.7976386159430717
Iter. 11: Coupled cluster CC2 energy : -112.7956780282012801
Iter. 12: Coupled cluster CC2 energy : -112.7583184614832561
Iter. 13: Coupled cluster CC2 energy : -112.7840284610953319
Iter. 14: Coupled cluster CC2 energy : -112.8673475349424677
Iter. 15: Coupled cluster CC2 energy : -112.9657680022098702
Iter. 16: Coupled cluster CC2 energy : -112.9782248658290769
Iter. 17: Coupled cluster CC2 energy : -113.1039315673602061
Iter. 18: Coupled cluster CC2 energy : -113.0269202093433023
Iter. 19: Coupled cluster CC2 energy : -113.0760369044754157
Iter. 20: Coupled cluster CC2 energy : -113.0920558254232162
Iter. 21: Coupled cluster CC2 energy : -113.1432874582846893
Iter. 22: Coupled cluster CC2 energy : -113.1127487458711158
Iter. 23: Coupled cluster CC2 energy : -113.1283521996730457
Iter. 24: Coupled cluster CC2 energy : -113.1281302568125824
Iter. 25: Coupled cluster CC2 energy : -113.1287973502308262
Iter. 26: Coupled cluster CC2 energy : -113.1291904986282333
Iter. 27: Coupled cluster CC2 energy : -113.1292069962106268
Iter. 28: Coupled cluster CC2 energy : -113.1300047326266167
Iter. 29: Coupled cluster CC2 energy : -113.1299619374204042
Iter. 30: Coupled cluster CC2 energy : -113.1299643736671641
Iter. 31: Coupled cluster CC2 energy : -113.1299565128929885
Iter. 32: Coupled cluster CC2 energy : -113.1299589306305933
Iter. 33: Coupled cluster CC2 energy : -113.1299588969257286
Iter. 34: Coupled cluster CC2 energy : -113.1299593298259794
Iter. 35: Coupled cluster CC2 energy : -113.1299593845656943
Iter. 36: Coupled cluster CC2 energy : -113.1299595205906598
Iter. 37: Coupled cluster CC2 energy : -113.1299595204562962
CC2 energy converged to within 0.10D-07 is -113.129959520456
Final 2-norm of the CC vector function: 3.27374734D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4311366740
Total MP2 energy: -112.9216177686
Total CC2 energy: -113.1299595205
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.276
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1750234222 4.7626295871
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.954936098260390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.4529 %
Double Excitation Contribution : 28.5471 %
||T1||/||T2|| : 1.5821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.575223 |
| 3 3 | 1 1 | 307 | | 0.575190 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.193942 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.327236 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.193928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9187
Printed all single excitations greater than 0.169060
Printed all double excitations greater than 0.106859
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.276
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1435940030 3.9073915855
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.986365517471810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5653 %
Double Excitation Contribution (+/-): 3.4630 % / 0.9717 %
||T1||/||T2|| : 4.6421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.670679 |
| 3 3 | 1 1 | 307 | | 0.670714 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.149764 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.042240 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.042235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042118
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.125
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2285198911 6.2183425554
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.901439629392357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9110 %
Double Excitation Contribution : 14.0890 %
||T1||/||T2|| : 2.4694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.897522 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077732 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.136598 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.118727 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.102428 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.161287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.185376
Printed all double excitations greater than 0.075071
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.125
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1907193884 5.1897385550
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.939240132019265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1150 %
Double Excitation Contribution (+/-): 1.0817 % / 2.8033 %
||T1||/||T2|| : 4.9740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.244295 |
| 2 1 | 1 5 | 125 | | 0.918204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.056644 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.074056 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.044777 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.055366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.196077
Printed all double excitations greater than 0.039421
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.125
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2285198911 6.2183425554
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.901439629392343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9110 %
Double Excitation Contribution : 14.0890 %
||T1||/||T2|| : 2.4694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.897522 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077732 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.161287 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.102428 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.118727 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.136598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.185376
Printed all double excitations greater than 0.075071
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.125
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1907193884 5.1897385550
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.939240132019250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1150 %
Double Excitation Contribution (+/-): 1.0817 % / 2.8033 %
||T1||/||T2|| : 4.9740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.244295 |
| 3 1 | 1 5 | 125 | | 0.918204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.055366 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.044777 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.074056 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.056644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.196077
Printed all double excitations greater than 0.039421
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1900918945 5.1726635755
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.939867625991511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3093 %
Double Excitation Contribution : 20.6907 %
||T1||/||T2|| : 1.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.613771 |
| 3 2 | 1 1 | 81 | | -0.613640 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.182630 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.182673 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.182673 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.182631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.178112
Printed all double excitations greater than 0.090974
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1698808971 4.6226943621
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.960078623312597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4638 %
Double Excitation Contribution (+/-): 0.6598 % / 4.8764 %
||T1||/||T2|| : 4.1307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.670074 |
| 3 2 | 1 1 | 81 | | 0.670007 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.083168 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.083185 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.091148 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.091125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194385
Printed all double excitations greater than 0.047058
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -113.1299595204562962
Iter. 1: Coupled cluster CCSD energy : -112.7552906542146758
Iter. 2: Coupled cluster CCSD energy : -112.9537575629183408
Iter. 3: Coupled cluster CCSD energy : -112.9822369705008640
Iter. 4: Coupled cluster CCSD energy : -112.9701044677571673
Iter. 5: Coupled cluster CCSD energy : -112.9581193505037504
Iter. 6: Coupled cluster CCSD energy : -112.9527513496453679
Iter. 7: Coupled cluster CCSD energy : -112.9505113809783126
Iter. 8: Coupled cluster CCSD energy : -112.9500890846301502
Iter. 9: Coupled cluster CCSD energy : -112.9500054712543715
Iter. 10: Coupled cluster CCSD energy : -112.9500883720791506
Iter. 11: Coupled cluster CCSD energy : -112.9500508970123747
Iter. 12: Coupled cluster CCSD energy : -112.9500601995280249
Iter. 13: Coupled cluster CCSD energy : -112.9500836530742021
Iter. 14: Coupled cluster CCSD energy : -112.9500903860320165
Iter. 15: Coupled cluster CCSD energy : -112.9500954232380394
Iter. 16: Coupled cluster CCSD energy : -112.9500974702840921
Iter. 17: Coupled cluster CCSD energy : -112.9500972748695347
Iter. 18: Coupled cluster CCSD energy : -112.9500974108063929
Iter. 19: Coupled cluster CCSD energy : -112.9500973013572178
Iter. 20: Coupled cluster CCSD energy : -112.9500973238714323
Iter. 21: Coupled cluster CCSD energy : -112.9500973142016278
CCSD energy converged to within 0.10D-07 is -112.950097314202
Final 2-norm of the CC vector function: 1.69344375D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4311366740
Total RSTAR energy: -113.1299595205
Total CCSD energy: -112.9500973142
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 1 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1601377147 4.3575688814
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.789959599493628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3409 %
Double Excitation Contribution : 10.6591 %
||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 | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.352787 |
| 2 2 | 1 1 | 276 | | 0.594160 |
| 3 3 | 1 1 | 307 | | 0.593883 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.130365 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.153089 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.130304 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.065408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.189041
Printed all double excitations greater than 0.065297
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 1 roots.
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0416572515 1.1335514745
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.908440062744745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3616 %
Double Excitation Contribution (+/-): 1.3139 % / 1.3244 %
||T1||/||T2|| : 6.0747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.678589 |
| 3 3 | 1 1 | 307 | | 0.678609 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.041435 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.047208 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.041436 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.047210 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.075654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032486
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 1 roots.
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1235826332 3.3628545131
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.826514681024449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3299 %
Double Excitation Contribution : 9.6701 %
||T1||/||T2|| : 3.0563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.923948 |
| 2 1 | 2 5 | 126 | | -0.205155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.071778 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.168959 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.100222 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.081001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190084
Printed all double excitations greater than 0.062194
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 1 roots.
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0883668287 2.4045837266
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.861730485521633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9840 %
Double Excitation Contribution (+/-): 0.3152 % / 1.7008 %
||T1||/||T2|| : 6.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.945156 |
| 2 1 | 2 5 | 126 | | -0.215247 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.062923 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.050605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.028397
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 1 roots.
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1235826332 3.3628545131
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.826514681024449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3299 %
Double Excitation Contribution : 9.6701 %
||T1||/||T2|| : 3.0563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.923948 |
| 3 1 | 2 5 | 126 | | -0.205155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.071778 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.100222 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.168959 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.081001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190084
Printed all double excitations greater than 0.062194
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 1 roots.
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0883668287 2.4045837266
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.861730485521647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9840 %
Double Excitation Contribution (+/-): 0.3152 % / 1.7008 %
||T1||/||T2|| : 6.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.945156 |
| 3 1 | 2 5 | 126 | | -0.215247 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.050605 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.062923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.028397
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 1 roots.
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0778919285 2.1195471942
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.872205385665595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7792 %
Double Excitation Contribution : 12.2208 %
||T1||/||T2|| : 2.6801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.649734 |
| 3 2 | 1 1 | 81 | | -0.649599 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.090080 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.126114 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.126144 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.126145 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.126112 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.090099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.187381
Printed all double excitations greater than 0.069916
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 1 roots.
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0626785207 1.7055693080
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.887418793517497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8208 %
Double Excitation Contribution (+/-): 0.4791 % / 2.7001 %
||T1||/||T2|| : 5.5186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.682161 |
| 3 2 | 1 1 | 81 | | 0.682093 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.051566 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.046809 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.046815 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.058117 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.058109 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.051571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196795
Printed all double excitations greater than 0.035660
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -112.9500973142016278
Iter. 1: Coupled cluster CC3 energy : -113.0332463869170851
Iter. 2: Coupled cluster CC3 energy : -113.0271927646631269
Iter. 3: Coupled cluster CC3 energy : -113.0615072727274537
Iter. 4: Coupled cluster CC3 energy : -113.0852954133735437
Iter. 5: Coupled cluster CC3 energy : -113.0806709610972121
Iter. 6: Coupled cluster CC3 energy : -113.0819514337320442
Iter. 7: Coupled cluster CC3 energy : -113.0818145766046001
Iter. 8: Coupled cluster CC3 energy : -113.0818124619016771
Iter. 9: Coupled cluster CC3 energy : -113.0818262282120799
Iter. 10: Coupled cluster CC3 energy : -113.0817993884978847
Iter. 11: Coupled cluster CC3 energy : -113.0817950900337081
Iter. 12: Coupled cluster CC3 energy : -113.0817846902383081
Iter. 13: Coupled cluster CC3 energy : -113.0817726148522411
Iter. 14: Coupled cluster CC3 energy : -113.0817675216818117
Iter. 15: Coupled cluster CC3 energy : -113.0817672300794356
Iter. 16: Coupled cluster CC3 energy : -113.0817672369422979
CC3 energy converged to within 0.10D-07 is -113.081767236942
Final 2-norm of the CC vector function: 1.11577134D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4311366740
Total RSTAR energy: -112.9500973142
Total CC3 energy: -113.0817672369
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 1 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
1 2.11426291D-01 2.00188548D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.21142629
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.02001885
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.93382256D-01 4.59922337D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.19338226
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.04599223
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.84307617D-01 5.43946540D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18430762
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05439465
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82802581D-01 5.50701453D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18280258
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05507015
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82618807D-01 5.37811108D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18261881
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05378111
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82448409D-01 5.42109866D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18244841
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05421099
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82403486D-01 5.42757812D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18240349
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05427578
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82307833D-01 5.39322386D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18230783
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05393224
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82403546D-01 5.38704295D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18240355
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05387043
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82393433D-01 5.36535629D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18239343
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05365356
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82425402D-01 5.36086378D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18242540
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05360864
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82410327D-01 5.36141357D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18241033
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05361414
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82425133D-01 5.35263052D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18242513
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05352631
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82499806D-01 5.34778742D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18249981
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05347787
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82594088D-01 5.35339448D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18259409
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05353394
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82531349D-01 5.34942473D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18253135
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05349425
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.160138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1479640088 4.0263054927
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.933803228142608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7290 %
Double Excitation Contribution : 24.2710 %
||T1||/||T2|| : 1.7664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.602035 |
| 3 3 | 1 1 | 307 | | 0.602068 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.269422 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.140105 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.269394 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.140099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.174045
Printed all double excitations greater than 0.098531
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148465 4.039942
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148444 4.039360
Converged root to diff. 0.000021 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.933323479187834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1598 %
Double Excitation Contribution : 23.8402 %
||T1||/||T2|| : 1.7873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.603828 |
| 3 3 | 1 1 | 307 | | 0.603850 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.266071 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.138705 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.266063 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.138701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.174539
Printed all double excitations greater than 0.097653
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 1 roots.
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.041657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1128963491 3.0720659316
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.968870887831201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8016 %
Double Excitation Contribution (+/-): 2.6479 % / 1.5505 %
||T1||/||T2|| : 4.7769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.665352 |
| 3 3 | 1 1 | 307 | | 0.665359 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.049873 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.049873 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.126185 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.045621 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.045621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.195757
Printed all double excitations greater than 0.040980
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113427 3.086496
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113433 3.086666
Converged root to diff. -0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.968334353168970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1277 %
Double Excitation Contribution (+/-): 3.3361 % / 1.5362 %
||T1||/||T2|| : 4.4186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.662527 |
| 3 3 | 1 1 | 307 | | 0.662531 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.049594 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.049594 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.147292 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.050505 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.050505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.195067
Printed all double excitations greater than 0.044147
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 1 roots.
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.123583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1662445468 4.5237442371
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.915522690095699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8140 %
Double Excitation Contribution : 11.1860 %
||T1||/||T2|| : 2.8178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.922834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077567 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.079997 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.128774 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.090424 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.085540 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.101264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.188482
Printed all double excitations greater than 0.066891
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165420 4.501317
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165437 4.501764
Converged root to diff. -0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.916330438576082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6146 %
Double Excitation Contribution : 11.3854 %
||T1||/||T2|| : 2.7898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.921843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077557 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.081658 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.130949 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.092382 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.085217 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.102399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.188271
Printed all double excitations greater than 0.067485
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 1 roots.
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.088367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1296719803 3.5285540768
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.952095256659049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3674 %
Double Excitation Contribution (+/-): 1.0114 % / 2.6212 %
||T1||/||T2|| : 5.1506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.248277 |
| 2 1 | 1 5 | 125 | | 0.928276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.058880 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.075420 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.040397 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.059986 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.056081 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038119
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128728 3.502868
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128745 3.503332
Converged root to diff. -0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.953022148992233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2657 %
Double Excitation Contribution (+/-): 1.0434 % / 2.6909 %
||T1||/||T2|| : 5.0773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.251282 |
| 2 1 | 1 5 | 125 | | 0.927209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.060050 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.076909 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.041260 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.061077 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.057109 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.039999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196230
Printed all double excitations greater than 0.038649
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 1 roots.
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.123583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1662445468 4.5237442371
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.915522690095699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8140 %
Double Excitation Contribution : 11.1860 %
||T1||/||T2|| : 2.8178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.922834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077567 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.090424 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.128774 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.079997 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.085540 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.101264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.188482
Printed all double excitations greater than 0.066891
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165420 4.501317
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165437 4.501764
Converged root to diff. -0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.916330438576097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6146 %
Double Excitation Contribution : 11.3854 %
||T1||/||T2|| : 2.7898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.921843 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077557 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.092382 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.130949 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.081658 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.085217 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.102399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.188271
Printed all double excitations greater than 0.067485
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 1 roots.
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.088367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1296719803 3.5285540768
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.952095256659049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3674 %
Double Excitation Contribution (+/-): 1.0114 % / 2.6212 %
||T1||/||T2|| : 5.1506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.248277 |
| 3 1 | 1 5 | 125 | | 0.928276 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.040397 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.075420 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.059986 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038703 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.058880 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.056081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038119
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128728 3.502868
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128745 3.503332
Converged root to diff. -0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.953022148992247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2657 %
Double Excitation Contribution (+/-): 1.0434 % / 2.6909 %
||T1||/||T2|| : 5.0773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.251282 |
| 3 1 | 1 5 | 125 | | 0.927209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.041260 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.076909 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.061077 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.039999 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.060050 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.057109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196230
Printed all double excitations greater than 0.038649
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 1 roots.
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.077892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1493206481 4.0632215263
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.932446588830231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4318 %
Double Excitation Contribution : 26.5682 %
||T1||/||T2|| : 1.6625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.593528 |
| 3 2 | 1 1 | 81 | | -0.593410 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.214484 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.214530 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.214531 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.214483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.171385
Printed all double excitations greater than 0.103089
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147564 4.015419
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147616 4.016832
Converged root to diff. -0.000052 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.934151382331152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1204 %
Double Excitation Contribution : 29.8796 %
||T1||/||T2|| : 1.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.579630 |
| 3 2 | 1 1 | 81 | | -0.579518 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.231621 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.231670 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.231671 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.231620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.167476
Printed all double excitations greater than 0.109325
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 1 roots.
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.062679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1368806145 3.7247109912
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.944886622472993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5760 %
Double Excitation Contribution (+/-): 0.3626 % / 6.0614 %
||T1||/||T2|| : 3.8166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.670168 |
| 3 2 | 1 1 | 81 | | 0.670115 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.082998 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.083006 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.106982 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.106972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193469
Printed all double excitations greater than 0.050691
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136393 3.711432
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136399 3.711616
Converged root to diff. -0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.945367844022343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3790 %
Double Excitation Contribution (+/-): 0.3532 % / 7.2677 %
||T1||/||T2|| : 3.4816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.665518 |
| 3 2 | 1 1 | 81 | | 0.665475 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.096231 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.096239 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.119667 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.119658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192228
Printed all double excitations greater than 0.055212
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.4311366740
Total MP2 energy: -112.9216177686
Total CC2 energy: -113.1299595205
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1750234 | 4.76263 | 38413.201 | 71.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1435940 | 3.90739 | 31515.241 | 95.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2285199 | 6.21834 | 50154.318 | 85.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1907194 | 5.18974 | 41858.067 | 96.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2285199 | 6.21834 | 50154.318 | 85.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1907194 | 5.18974 | 41858.067 | 96.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1900919 | 5.17266 | 41720.348 | 79.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1698809 | 4.62269 | 37284.547 | 94.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9549360983
1 ^3A1 -112.9863655175
1 ^1B1 -112.9014396294
1 ^3B1 -112.9392401320
1 ^1B2 -112.9014396294
1 ^3B2 -112.9392401320
1 ^1A2 -112.9398676260
1 ^3A2 -112.9600786233
Total SCF energy: -112.4311366740
Total RSTAR energy: -113.1299595205
Total CCSD energy: -112.9500973142
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1601377 | 4.35757 | 35146.166 | 89.34 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0416573 | 1.13355 | 9142.710 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1235826 | 3.36285 | 27123.253 | 90.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0883668 | 2.40458 | 19394.277 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1235826 | 3.36285 | 27123.253 | 90.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0883668 | 2.40458 | 19394.277 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.0778919 | 2.11955 | 17095.302 | 87.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.0626785 | 1.70557 | 13756.345 | 96.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7899595995
1 ^3A1 -112.9084400627
1 ^1B1 -112.8265146810
1 ^3B1 -112.8617304855
1 ^1B2 -112.8265146810
1 ^3B2 -112.8617304855
1 ^1A2 -112.8722053857
1 ^3A2 -112.8874187935
Total SCF energy: -112.4311366740
Total RSTAR energy: -112.9500973142
Total CC3 energy: -113.0817672369
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1484438 | 4.03936 | 32579.639 | 76.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1134329 | 3.08667 | 24895.640 | 95.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1654368 | 4.50176 | 36309.180 | 88.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1287451 | 3.50333 | 28256.280 | 96.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1654368 | 4.50176 | 36309.180 | 88.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1287451 | 3.50333 | 28256.280 | 96.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1476159 | 4.01683 | 32397.935 | 70.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1363994 | 3.71162 | 29936.206 | 92.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9333234792
1 ^3A1 -112.9683343532
1 ^1B1 -112.9163304386
1 ^3B1 -112.9530221490
1 ^1B2 -112.9163304386
1 ^3B2 -112.9530221490
1 ^1A2 -112.9341513823
1 ^3A2 -112.9453678440
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 34991.380 8797.226
Date and time (Linux) : Sun Jan 26 11:07:34 2020
Host name : nazare088.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 43 minutes 20 seconds
Total wall time used in DALTON: 2 hours 26 minutes 40 seconds
Date and time (Linux) : Sun Jan 26 11:07:34 2020
Host name : nazare088.cluster
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