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2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 08:41:01 2020
Host name : nazare043.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 3.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: 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 1.50027246 Isotope 1
6 : 0.00000000 0.00000000 -1.99972754 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 -1.9997275398
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5002724602
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 : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 23.519191 0.000000 1.000000 0.000000
IC 23.519191 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 21487.94 MHz ( 0.716761 cm-1)
@ Nuclear repulsion energy : 13.714285714286 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 0.00381444 0.00969535 0.03234019
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11672852 ( 24.0% )
HERMIT - Megabytes written: 133.661
Time used in TWOINT is 4.02 seconds
Total CPU time used in HERMIT: 4.33 seconds
Total wall time used in HERMIT: 1.10 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
-20.681282 -11.338857 -1.328178 -0.793745 -0.550570
-0.312269
Huckel EWMO eigenvalues for symmetry : 2
-0.635675 -0.387425
Huckel EWMO eigenvalues for symmetry : 3
-0.635675 -0.387425
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sun Jan 26 08:41:02 2020
Host name : nazare043.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 1.10 seconds
WALL time used in FORMSUP is 0.52 seconds
@ 1 -112.023349942 2.54D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.987707
@ MULPOP C 1.27; O -1.27;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.143025895 4.89D+00 8.80D-01 5 1 1 0
Virial theorem: -V/T = 2.025148
@ MULPOP C -1.29; O 1.29;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.296795444 1.21D+00 -1.15D+00 5 1 1 0
Virial theorem: -V/T = 2.016576
@ MULPOP C -0.02; O 0.02;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.384026829 1.43D-01 -8.72D-02 5 1 1 0
Virial theorem: -V/T = 2.008819
@ MULPOP C 0.40; O -0.40;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.390696480 1.26D-01 -6.67D-03 5 1 1 0
Virial theorem: -V/T = 2.007985
@ MULPOP C 0.48; O -0.48;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.394491659 1.10D-01 -3.80D-03 5 1 1 0
Virial theorem: -V/T = 2.007945
@ MULPOP C 0.47; O -0.47;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.409543148 8.04D-02 -1.51D-02 5 1 1 0
Virial theorem: -V/T = 2.006616
@ MULPOP C 0.40; O -0.40;
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 8 -112.409935543 5.27D-02 -3.92D-04 5 1 1 0
Virial theorem: -V/T = 2.006373
@ MULPOP C 0.45; O -0.45;
8 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 9 -112.410569592 4.86D-02 -6.34D-04 5 1 1 0
Virial theorem: -V/T = 2.005292
@ MULPOP C 0.39; O -0.39;
9 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 10 -112.411058318 2.13D-03 -4.89D-04 5 1 1 0
Virial theorem: -V/T = 2.005702
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 11 -112.411059301 1.66D-03 -9.83D-07 5 1 1 0
Virial theorem: -V/T = 2.005695
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 12 -112.411059625 6.41D-04 -3.24D-07 5 1 1 0
Virial theorem: -V/T = 2.005688
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 13 -112.411059700 1.78D-04 -7.54D-08 5 1 1 0
Virial theorem: -V/T = 2.005682
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 14 -112.411059707 2.02D-05 -6.86D-09 5 1 1 0
Virial theorem: -V/T = 2.005684
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 15 -112.411059707 6.06D-07 -8.32D-11 5 1 1 0
@ *** DIIS converged in 15 iterations !
@ Converged SCF energy, gradient: -112.411059707310 6.06D-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 -20.61232126 -11.52187566 -1.20670572 -0.81051470 -0.46803373
0.12070529 0.17949455 0.27955486 0.48380938 0.53886834
0.70738131 0.78157477 0.84130006 1.11323650 1.28246958
1.56496095 1.67280231 1.85241801 1.88048294 1.88949496
2.03546161 2.18486761 2.37128101 3.09352473 3.49974288
2 B1 -0.47532576 -0.02447298 0.27571704 0.55109739 0.66162273
0.94679541 1.42435248 1.71279979 1.95831512 2.05052455
2.22590552 2.28674663 3.52639622 3.56310988 3.93607087
4.14322981 4.41684488 4.95381631 5.46236509 5.97233607
6.12266879
3 B2 -0.47532576 -0.02447298 0.27571704 0.55109739 0.66162273
0.94679541 1.42435248 1.71279979 1.95831512 2.05052455
2.22590552 2.28674663 3.52639622 3.56310988 3.93607087
4.14322981 4.41684488 4.95381631 5.46236509 5.97233607
6.12266879
4 A2 0.53886983 1.28247082 1.67280228 1.88949390 3.49974317
3.72843347 4.19042465 4.95489413 5.08991095 6.15682963
7.30755681 9.37790635 9.40743133 11.53797266 12.18928305
21.35257588
E(LUMO) : -0.02447298 au (symmetry 3)
- E(HOMO) : -0.46803373 au (symmetry 1)
------------------------------------------
gap : 0.44356075 au
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
Largest off-diagonal Fock matrix element is 9.71D-01
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.767 0.934
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.411059707310
@ Nuclear repulsion: 13.714285714286
@ Electronic energy: -126.125345421596
@ Final gradient norm: 0.000000606489
Date and time (Linux) : Sun Jan 26 08:41:03 2020
Host name : nazare043.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 -0.0025 0.0039 -0.0022 -0.0012 -0.0129
2 C :s 0.0001 0.0054 0.1826 -0.9815 -0.1091 0.3338 0.2421
3 C :s 0.0002 0.0065 -0.0086 -0.0111 0.0105 0.2230 1.3094
4 C :s -0.0007 -0.0158 0.0071 -0.0397 0.0014 0.0396 0.2300
5 C :s 0.0001 -0.0056 -0.0101 0.1032 -0.1013 -0.4839 -5.9823
6 C :pz 0.0000 0.0111 0.1005 0.0675 0.8264 0.5140 -0.2638
7 C :pz 0.0004 -0.0062 0.0057 -0.0062 -0.0094 0.1366 0.1730
8 C :pz -0.0016 -0.0067 -0.0296 0.0008 0.0127 -0.6285 -0.8391
9 C :pz 0.0000 -0.0027 -0.0122 0.0023 -0.0541 0.8093 0.0317
10 C :dxx -0.0000 -0.0009 0.0008 -0.0030 -0.0004 -0.0046 -0.0227
11 C :dyy -0.0000 -0.0009 0.0008 -0.0030 -0.0004 -0.0046 -0.0227
12 C :dzz 0.0001 -0.0014 0.0008 -0.0041 -0.0006 0.0020 -0.0184
13 C :dxx 0.0003 0.0041 -0.0082 0.0102 -0.0037 0.0720 0.2797
14 C :dyy 0.0003 0.0041 -0.0082 0.0102 -0.0037 0.0720 0.2797
15 C :dzz -0.0005 0.0067 0.0061 0.0082 0.0220 -0.0131 0.2740
16 C :dxx -0.0000 0.0014 -0.0052 -0.0034 0.0088 0.1381 0.9187
17 C :dyy -0.0000 0.0014 -0.0052 -0.0034 0.0088 0.1381 0.9187
18 C :dzz -0.0002 0.0014 0.0013 -0.0082 0.0169 0.1855 0.9132
22 C :fxxz 0.0002 0.0003 0.0021 -0.0001 -0.0008 0.0691 0.0828
23 C :fyyz 0.0002 0.0003 0.0021 -0.0001 -0.0008 0.0691 0.0828
24 C :fzzz 0.0001 0.0005 0.0042 -0.0013 -0.0027 0.0706 0.0838
26 C :g500 -0.0000 -0.0006 0.0009 -0.0019 0.0006 -0.0049 -0.0121
27 C :g500 0.0000 -0.0008 0.0001 -0.0018 -0.0007 -0.0004 -0.0106
29 C :g500 0.0000 -0.0008 0.0001 -0.0018 -0.0007 -0.0004 -0.0106
31 O :s 1.0016 -0.0000 -0.0064 -0.0002 -0.0026 -0.0031 0.0043
32 O :s 0.0053 0.0001 0.9240 0.2464 -0.1719 -0.1935 0.1375
33 O :s 0.0004 -0.0002 0.0055 0.0047 0.0065 0.0312 -0.0440
34 O :s -0.0034 0.0000 -0.0107 -0.0014 0.0054 0.1652 -0.1554
35 O :s -0.0020 0.0003 0.0049 0.0357 -0.1368 -0.8940 0.8574
36 O :pz -0.0074 0.0002 -0.0120 0.1589 -0.4682 0.6447 -0.1206
37 O :pz 0.0047 -0.0011 0.0027 -0.0034 -0.0026 0.1201 -0.1358
38 O :pz 0.0020 0.0024 -0.0157 -0.0004 0.0339 -0.4830 0.5416
39 O :pz 0.0015 0.0000 0.0006 -0.0055 -0.0300 0.6024 -0.3705
46 O :dxx 0.0001 -0.0001 0.0023 0.0019 0.0065 0.0632 -0.0685
47 O :dyy 0.0001 -0.0001 0.0023 0.0019 0.0065 0.0632 -0.0685
48 O :dzz 0.0006 -0.0005 0.0024 -0.0066 0.0228 0.0397 -0.0541
52 O :fxxz 0.0001 -0.0003 0.0016 -0.0006 -0.0028 0.0528 -0.0561
53 O :fyyz 0.0001 -0.0003 0.0016 -0.0006 -0.0028 0.0528 -0.0561
54 O :fzzz 0.0000 -0.0002 0.0009 0.0013 -0.0070 0.0573 -0.0622
Orbital 8 9 10 11 12 13 14
1 C :s -0.0023 -0.0078 0.0000 0.0287 0.0591 0.0206 0.0263
2 C :s 0.1327 -0.0271 0.0000 0.2847 0.8147 0.2722 0.2519
3 C :s 0.2097 -0.0574 -0.0000 -0.8211 -3.1232 -1.0788 -1.1311
4 C :s 0.4764 0.6336 0.0000 0.7041 2.5247 1.9029 1.5144
5 C :s -2.3389 -0.5751 -0.0000 -0.1553 8.3915 -0.9409 0.2064
6 C :pz 0.5279 -0.0115 0.0000 0.0651 -0.1068 -0.7348 0.8678
7 C :pz -0.8173 -0.4683 0.0000 0.7005 -0.3245 -1.0571 3.5899
8 C :pz 3.7377 1.9727 -0.0000 -3.3257 1.5295 4.6164 -14.8690
9 C :pz -2.5238 -0.2291 -0.0000 -0.7579 1.0734 -2.2573 0.1534
10 C :dxx 0.0110 -0.0231 0.2002 -0.0313 0.0137 0.1125 0.0978
11 C :dyy 0.0110 -0.0231 -0.2002 -0.0313 0.0137 0.1125 0.0978
12 C :dzz -0.0172 0.0657 -0.0000 0.0843 0.1063 -0.1715 -0.2009
13 C :dxx -0.0310 0.1206 -1.0349 0.0396 -0.4716 -0.7132 -0.6829
14 C :dyy -0.0310 0.1206 1.0349 0.0396 -0.4716 -0.7132 -0.6829
15 C :dzz 0.1384 -0.3412 0.0000 -0.5380 -0.9508 0.7436 0.9035
16 C :dxx 0.2903 -0.0494 0.6527 -0.5385 -2.0673 0.0146 -0.1985
17 C :dyy 0.2903 -0.0494 -0.6527 -0.5385 -2.0673 0.0146 -0.1985
18 C :dzz 0.0579 0.5749 -0.0000 -0.5271 -1.3611 -1.5554 -1.6854
19 C :fxxz -0.0220 -0.0050 0.0004 0.0125 -0.0066 -0.0317 0.0734
20 C :fyyz -0.0220 -0.0050 -0.0004 0.0125 -0.0066 -0.0317 0.0734
21 C :fzzz -0.0191 -0.0131 -0.0000 0.0220 -0.0109 -0.0231 0.0667
22 C :fxxz -0.3794 -0.2122 -0.0008 0.3261 -0.1564 -0.5022 1.5469
23 C :fyyz -0.3794 -0.2122 0.0008 0.3261 -0.1564 -0.5022 1.5469
24 C :fzzz -0.3996 -0.1553 0.0000 0.2886 -0.1371 -0.5363 1.5957
25 C :g500 0.0057 -0.0118 0.0965 -0.0169 -0.0038 0.0487 0.0443
26 C :g500 0.0113 -0.0236 0.0000 -0.0338 -0.0077 0.0974 0.0887
27 C :g500 -0.0021 0.0147 0.0956 0.0233 0.0344 -0.0336 -0.0531
28 C :g500 0.0057 -0.0118 -0.0965 -0.0169 -0.0038 0.0487 0.0443
29 C :g500 -0.0021 0.0147 -0.0956 0.0233 0.0344 -0.0336 -0.0531
30 C :g500 -0.0087 0.0317 -0.0000 0.0385 0.0388 -0.0833 -0.0962
31 O :s 0.0208 0.0831 -0.0000 0.0768 -0.0525 0.0552 0.0242
32 O :s 0.1075 0.0607 -0.0000 0.0834 -0.0495 0.1431 0.1523
33 O :s -0.2347 -0.8793 -0.0000 -0.8848 0.6115 -0.6144 -0.1687
34 O :s -0.4359 -0.0127 -0.0000 -1.2443 1.0362 -1.1961 -0.7483
35 O :s 2.7004 2.9246 0.0000 6.9661 -5.5197 6.6896 4.2637
36 O :pz 0.3062 -0.3786 -0.0000 0.4684 -0.0545 -0.2367 -0.2781
37 O :pz -0.1438 0.5217 0.0000 -0.9771 0.2454 0.1951 0.4870
38 O :pz 0.5915 -2.1650 -0.0000 3.7204 -1.0052 -0.6677 -1.9362
39 O :pz -0.5828 1.5115 -0.0000 -2.8989 1.1769 -1.2596 -1.3685
40 O :dxx -0.0086 -0.0315 0.0031 -0.0304 0.0195 -0.0203 -0.0051
41 O :dyy -0.0086 -0.0315 -0.0031 -0.0304 0.0195 -0.0203 -0.0051
42 O :dzz -0.0056 -0.0312 -0.0000 -0.0298 0.0249 -0.0242 -0.0150
43 O :dxx -0.0155 -0.0659 -0.0085 -0.0532 0.0447 -0.0409 -0.0160
44 O :dyy -0.0155 -0.0659 0.0085 -0.0532 0.0447 -0.0409 -0.0160
45 O :dzz -0.0215 -0.0587 -0.0000 -0.0824 0.0350 -0.0426 0.0145
46 O :dxx -0.2664 -0.5821 0.0198 -0.8963 0.6399 -0.6873 -0.2962
47 O :dyy -0.2664 -0.5821 -0.0198 -0.8963 0.6399 -0.6873 -0.2962
48 O :dzz -0.2032 -0.7342 -0.0000 -0.7945 0.5913 -0.5866 -0.2419
49 O :fxxz -0.0032 0.0144 -0.0006 -0.0155 0.0065 0.0002 0.0066
50 O :fyyz -0.0032 0.0144 0.0006 -0.0155 0.0065 0.0002 0.0066
51 O :fzzz -0.0015 0.0111 0.0000 -0.0128 0.0032 0.0020 0.0032
52 O :fxxz -0.0542 0.2390 0.0015 -0.3934 0.0984 0.0768 0.1781
53 O :fyyz -0.0542 0.2390 -0.0015 -0.3934 0.0984 0.0768 0.1781
54 O :fzzz -0.0681 0.2485 0.0000 -0.4035 0.1119 0.0675 0.2114
55 O :g500 -0.0028 -0.0112 0.0008 -0.0099 0.0062 -0.0063 -0.0007
56 O :g500 -0.0055 -0.0223 -0.0000 -0.0197 0.0125 -0.0127 -0.0015
57 O :g500 -0.0059 -0.0194 0.0009 -0.0206 0.0157 -0.0154 -0.0044
58 O :g500 -0.0028 -0.0112 -0.0008 -0.0099 0.0062 -0.0063 -0.0007
59 O :g500 -0.0059 -0.0194 -0.0009 -0.0206 0.0157 -0.0154 -0.0044
60 O :g500 -0.0019 -0.0082 -0.0000 -0.0107 0.0091 -0.0095 -0.0086
Orbital 15
13 C :dxx 0.0525
14 C :dyy -0.0525
16 C :dxx 0.0815
17 C :dyy -0.0815
19 C :fxxz 0.0126
20 C :fyyz -0.0126
22 C :fxxz -0.0990
23 C :fyyz 0.0990
40 O :dxx -0.0417
41 O :dyy 0.0417
43 O :dxx 0.1330
44 O :dyy -0.1330
46 O :dxx -0.5126
47 O :dyy 0.5126
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.1801 -0.8101 0.5456 -0.0650 0.0715 -1.2301 0.0194
2 C :px -0.0035 -0.0745 -1.0340 -0.0961 -0.0628 -2.8780 0.5348
3 C :px 0.0342 0.3848 4.7685 0.4648 0.2933 12.1932 -2.1352
4 C :px -0.0226 -0.3495 -2.0054 0.2220 -0.6108 -1.3188 0.0347
5 C :dxz -0.0024 0.0058 0.0203 -0.1970 -0.3446 -0.0064 -0.3452
6 C :dxz -0.0056 -0.0277 -0.0985 1.0009 1.7622 0.0243 2.0136
7 C :dxz -0.0255 0.0219 0.0490 -0.6112 -1.3375 -0.0522 -0.8778
8 C :fxxx -0.0005 -0.0033 -0.0262 -0.0026 -0.0015 -0.0655 0.0147
9 C :fxyy -0.0005 -0.0033 -0.0262 -0.0026 -0.0015 -0.0655 0.0147
10 C :fxzz -0.0004 -0.0018 -0.0275 -0.0057 0.0010 -0.0611 -0.0052
11 C :fxxx -0.0034 -0.0435 -0.4880 -0.0551 -0.0233 -1.3123 0.1887
12 C :fxyy -0.0034 -0.0435 -0.4880 -0.0551 -0.0233 -1.3123 0.1887
13 C :fxzz -0.0086 -0.0376 -0.4896 -0.0419 -0.0333 -1.3222 0.4172
14 C :g500 -0.0001 0.0028 0.0095 -0.0938 -0.1635 -0.0020 -0.1695
15 C :g500 -0.0001 0.0028 0.0095 -0.0938 -0.1635 -0.0020 -0.1695
16 C :g500 -0.0007 0.0027 0.0096 -0.0947 -0.1620 -0.0021 -0.1750
17 O :px -0.9136 0.2811 0.0353 0.6193 -0.2581 -0.1245 -0.1714
18 O :px -0.0070 0.0398 0.0312 -1.0923 0.7851 0.0927 -0.2048
19 O :px 0.0614 -0.1564 -0.1119 4.1827 -2.9777 -0.3531 0.7600
20 O :px -0.0683 0.1197 0.1470 -1.5505 1.6218 0.2483 0.4246
21 O :dxz 0.0015 0.0003 -0.0023 -0.0004 0.0069 -0.0046 -0.0620
22 O :dxz 0.0022 0.0037 0.0079 0.0044 0.0003 0.0084 0.1690
23 O :dxz 0.0123 0.0077 -0.0068 -0.0159 0.0109 -0.0206 -0.9956
24 O :fxxx -0.0004 0.0006 0.0001 -0.0182 0.0127 0.0007 -0.0044
25 O :fxyy -0.0004 0.0006 0.0001 -0.0182 0.0127 0.0007 -0.0044
26 O :fxzz -0.0014 0.0009 0.0006 -0.0175 0.0100 0.0013 -0.0021
27 O :fxxx -0.0059 0.0174 0.0113 -0.4637 0.3251 0.0349 -0.0912
28 O :fxyy -0.0059 0.0174 0.0113 -0.4637 0.3251 0.0349 -0.0912
29 O :fxzz -0.0101 0.0167 0.0110 -0.4628 0.3337 0.0313 -0.0962
Orbital 8 9 10 11
1 C :px -0.0091 0.0778 0.0000 1.0288
2 C :px -0.1153 0.0389 -0.0000 -2.4919
3 C :px 0.5391 0.0034 0.0000 11.5703
4 C :px -0.0375 0.3854 0.0000 -1.3209
5 C :dxz -0.9923 0.5140 0.0000 -0.0422
6 C :dxz 6.0297 -3.1637 -0.0000 0.2794
7 C :dxz -1.0473 0.8540 0.0000 -0.1066
8 C :fxxx -0.0030 0.0012 0.0153 -0.0965
9 C :fxyy -0.0030 0.0012 -0.0458 -0.0965
10 C :fxzz -0.0042 -0.0235 -0.0000 -0.0947
11 C :fxxx -0.0634 -0.0758 0.1901 -1.6601
12 C :fxyy -0.0634 -0.0758 -0.5702 -1.6601
13 C :fxzz -0.0524 0.1500 -0.0000 -1.7185
14 C :g500 -0.5101 0.2620 0.0214 -0.0223
15 C :g500 -0.5101 0.2620 -0.0641 -0.0223
16 C :g500 -0.5158 0.2588 0.0000 -0.0238
17 O :px -0.2596 -0.5579 -0.0000 0.0240
18 O :px -1.4267 -3.5235 0.0000 0.1908
19 O :px 5.3162 12.9581 -0.0000 -0.6761
20 O :px -0.3948 -1.7018 -0.0000 0.1796
21 O :dxz 0.0270 0.0036 -0.0000 -0.0079
22 O :dxz -0.0818 0.0189 0.0000 0.0319
23 O :dxz 0.3482 0.2928 0.0000 -0.0828
24 O :fxxx -0.0223 -0.0546 -0.0033 0.0007
25 O :fxyy -0.0223 -0.0546 0.0098 0.0007
26 O :fxzz -0.0271 -0.0526 0.0000 0.0039
27 O :fxxx -0.6189 -1.4769 -0.0437 0.0745
28 O :fxyy -0.6189 -1.4769 0.1310 0.0745
29 O :fxzz -0.5752 -1.4997 0.0000 0.0352
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.1801 -0.8101 0.5456 0.0650 0.0715 -1.2301 0.0194
2 C :py -0.0035 -0.0745 -1.0340 0.0961 -0.0628 -2.8780 0.5348
3 C :py 0.0342 0.3848 4.7685 -0.4648 0.2933 12.1932 -2.1352
4 C :py -0.0226 -0.3495 -2.0054 -0.2220 -0.6108 -1.3188 0.0347
5 C :dyz -0.0024 0.0058 0.0203 0.1970 -0.3446 -0.0064 -0.3452
6 C :dyz -0.0056 -0.0277 -0.0985 -1.0009 1.7622 0.0243 2.0136
7 C :dyz -0.0255 0.0219 0.0490 0.6112 -1.3375 -0.0522 -0.8778
8 C :fxxy -0.0005 -0.0033 -0.0262 0.0026 -0.0015 -0.0655 0.0147
9 C :fyyy -0.0005 -0.0033 -0.0262 0.0026 -0.0015 -0.0655 0.0147
10 C :fyzz -0.0004 -0.0018 -0.0275 0.0057 0.0010 -0.0611 -0.0052
11 C :fxxy -0.0034 -0.0435 -0.4880 0.0551 -0.0233 -1.3123 0.1887
12 C :fyyy -0.0034 -0.0435 -0.4880 0.0551 -0.0233 -1.3123 0.1887
13 C :fyzz -0.0086 -0.0376 -0.4896 0.0419 -0.0333 -1.3222 0.4172
14 C :g500 -0.0001 0.0028 0.0095 0.0938 -0.1635 -0.0020 -0.1695
15 C :g500 -0.0001 0.0028 0.0095 0.0938 -0.1635 -0.0020 -0.1695
16 C :g500 -0.0007 0.0027 0.0096 0.0947 -0.1620 -0.0021 -0.1750
17 O :py -0.9136 0.2811 0.0353 -0.6193 -0.2581 -0.1245 -0.1714
18 O :py -0.0070 0.0398 0.0312 1.0923 0.7851 0.0927 -0.2048
19 O :py 0.0614 -0.1564 -0.1119 -4.1827 -2.9777 -0.3531 0.7600
20 O :py -0.0683 0.1197 0.1470 1.5505 1.6218 0.2483 0.4246
21 O :dyz 0.0015 0.0003 -0.0023 0.0004 0.0069 -0.0046 -0.0620
22 O :dyz 0.0022 0.0037 0.0079 -0.0044 0.0003 0.0084 0.1690
23 O :dyz 0.0123 0.0077 -0.0068 0.0159 0.0109 -0.0206 -0.9956
24 O :fxxy -0.0004 0.0006 0.0001 0.0182 0.0127 0.0007 -0.0044
25 O :fyyy -0.0004 0.0006 0.0001 0.0182 0.0127 0.0007 -0.0044
26 O :fyzz -0.0014 0.0009 0.0006 0.0175 0.0100 0.0013 -0.0021
27 O :fxxy -0.0059 0.0174 0.0113 0.4637 0.3251 0.0349 -0.0912
28 O :fyyy -0.0059 0.0174 0.0113 0.4637 0.3251 0.0349 -0.0912
29 O :fyzz -0.0101 0.0167 0.0110 0.4628 0.3337 0.0313 -0.0962
Orbital 8 9 10 11
1 C :py -0.0091 0.0778 0.0000 1.0288
2 C :py -0.1153 0.0389 -0.0000 -2.4919
3 C :py 0.5391 0.0034 0.0000 11.5703
4 C :py -0.0375 0.3854 0.0000 -1.3209
5 C :dyz -0.9923 0.5140 0.0000 -0.0422
6 C :dyz 6.0297 -3.1637 -0.0000 0.2794
7 C :dyz -1.0473 0.8540 0.0000 -0.1066
8 C :fxxy -0.0030 0.0012 -0.0458 -0.0965
9 C :fyyy -0.0030 0.0012 0.0153 -0.0965
10 C :fyzz -0.0042 -0.0235 -0.0000 -0.0947
11 C :fxxy -0.0634 -0.0758 -0.5702 -1.6601
12 C :fyyy -0.0634 -0.0758 0.1901 -1.6601
13 C :fyzz -0.0524 0.1500 -0.0000 -1.7185
14 C :g500 -0.5101 0.2620 -0.0641 -0.0223
15 C :g500 -0.5101 0.2620 0.0214 -0.0223
16 C :g500 -0.5158 0.2588 0.0000 -0.0238
17 O :py -0.2596 -0.5579 -0.0000 0.0240
18 O :py -1.4267 -3.5235 0.0000 0.1908
19 O :py 5.3162 12.9581 -0.0000 -0.6761
20 O :py -0.3948 -1.7018 -0.0000 0.1796
21 O :dyz 0.0270 0.0036 -0.0000 -0.0079
22 O :dyz -0.0818 0.0189 -0.0000 0.0319
23 O :dyz 0.3482 0.2928 0.0000 -0.0828
24 O :fxxy -0.0223 -0.0546 0.0098 0.0007
25 O :fyyy -0.0223 -0.0546 -0.0033 0.0007
26 O :fyzz -0.0271 -0.0526 0.0000 0.0039
27 O :fxxy -0.6189 -1.4769 0.1310 0.0745
28 O :fyyy -0.6189 -1.4769 -0.0437 0.0745
29 O :fyzz -0.5752 -1.4997 0.0000 0.0352
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.3992 0.0119 -1.1524 0.1243 -0.6098 2.6091 0.2171
2 C :dxy 2.0635 -0.1116 6.9584 -0.7473 2.7903 -11.8399 -1.0029
3 C :dxy -1.3047 -0.1608 -1.2404 0.1871 -0.3258 1.0479 0.1790
4 C :fxyz -0.0010 -0.0254 -0.0103 -0.1050 -0.0156 -0.0026 0.0191
5 C :fxyz 0.0022 0.1995 0.1015 1.0263 -0.1933 -0.0472 0.0789
6 C :g500 -0.1923 0.0082 -0.5929 0.0638 -0.3079 1.2453 0.1092
7 C :g500 -0.1923 0.0082 -0.5929 0.0638 -0.3079 1.2453 0.1092
8 C :g500 -0.1905 0.0143 -0.5968 0.0620 -0.2105 1.2682 0.0480
9 O :dxy -0.0062 0.0834 0.0012 -0.0158 -0.0113 0.0068 0.0080
10 O :dxy 0.0179 -0.2662 0.0017 0.0238 0.1168 -0.0735 1.0100
11 O :dxy -0.0391 1.0247 0.0776 -0.3511 -0.0093 0.0121 -0.7483
12 O :fxyz 0.0011 0.0007 0.0029 0.0097 0.0906 0.0223 -0.0061
13 O :fxyz -0.0030 -0.0091 -0.0218 -0.0792 -0.9988 -0.2559 0.0483
14 O :g500 -0.0018 0.0163 -0.0008 -0.0009 -0.0036 0.0023 0.0319
15 O :g500 -0.0018 0.0163 -0.0008 -0.0009 -0.0036 0.0023 0.0319
16 O :g500 -0.0018 0.0178 0.0006 0.0009 -0.0009 -0.0010 0.0350
Orbital 8 9 10
1 C :dxy 0.0000 0.0227 -0.0220
2 C :dxy 0.0000 -0.0908 0.1535
3 C :dxy 0.0000 0.0457 -0.0381
4 C :fxyz 0.0000 0.0634 1.1843
5 C :fxyz -0.0000 0.0229 -0.5728
6 C :g500 -0.2887 -0.0994 -0.0097
7 C :g500 0.2887 -0.0994 -0.0097
8 C :g500 -0.0000 0.6560 -0.0529
9 O :dxy 0.0000 0.0043 -0.0225
10 O :dxy 0.0000 0.0941 0.0371
11 O :dxy -0.0000 -0.1448 0.1028
13 O :fxyz 0.0000 0.2026 -0.0971
16 O :g500 -0.0000 0.0238 -0.0250
Total CPU time used in SIRIUS : 2.86 seconds
Total wall time used in SIRIUS : 0.96 seconds
Date and time (Linux) : Sun Jan 26 08:41:03 2020
Host name : nazare043.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 : -112.8799955284609098
Iter. 1: Coupled cluster CC2 energy : -112.8797977823830223
Iter. 2: Coupled cluster CC2 energy : -112.9161442391375800
Iter. 3: Coupled cluster CC2 energy : -112.9009029974525902
Iter. 4: Coupled cluster CC2 energy : -112.7766089475260998
Iter. 5: Coupled cluster CC2 energy : -112.7180909204287502
Iter. 6: Coupled cluster CC2 energy : -112.7243516023601160
Iter. 7: Coupled cluster CC2 energy : -112.7598743062352895
Iter. 8: Coupled cluster CC2 energy : -112.7784736933952701
Iter. 9: Coupled cluster CC2 energy : -112.8376830909468111
Iter. 10: Coupled cluster CC2 energy : -112.8254373291069896
Iter. 11: Coupled cluster CC2 energy : -112.8459566190567642
Iter. 12: Coupled cluster CC2 energy : -112.8244531945837679
Iter. 13: Coupled cluster CC2 energy : -112.8003719835321590
Iter. 14: Coupled cluster CC2 energy : -112.6159597818929967
Iter. 15: Coupled cluster CC2 energy : -112.8068920893251601
Iter. 16: Coupled cluster CC2 energy : -112.8615784431105027
Iter. 17: Coupled cluster CC2 energy : -112.9301831398458660
Iter. 18: Coupled cluster CC2 energy : -112.9121881703891432
Iter. 19: Coupled cluster CC2 energy : -112.9507225076532251
Iter. 20: Coupled cluster CC2 energy : -112.9003255318806964
Iter. 21: Coupled cluster CC2 energy : -112.7756916292436671
Iter. 22: Coupled cluster CC2 energy : -112.7843759905626229
Iter. 23: Coupled cluster CC2 energy : -112.6922065455322297
Iter. 24: Coupled cluster CC2 energy : -113.0167046403167888
Iter. 25: Coupled cluster CC2 energy : -113.0968949116598168
Iter. 26: Coupled cluster CC2 energy : -113.0277864698218053
Iter. 27: Coupled cluster CC2 energy : -113.0828565451745646
Iter. 28: Coupled cluster CC2 energy : -113.0932114353611695
Iter. 29: Coupled cluster CC2 energy : -113.1156380606624339
Iter. 30: Coupled cluster CC2 energy : -113.1299515425707085
Iter. 31: Coupled cluster CC2 energy : -113.1352103127187263
Iter. 32: Coupled cluster CC2 energy : -113.1350773158344225
Iter. 33: Coupled cluster CC2 energy : -113.1350887045845042
Iter. 34: Coupled cluster CC2 energy : -113.1349307593056750
Iter. 35: Coupled cluster CC2 energy : -113.1349898693512728
Iter. 36: Coupled cluster CC2 energy : -113.1348184605107292
Iter. 37: Coupled cluster CC2 energy : -113.1348302808512329
Iter. 38: Coupled cluster CC2 energy : -113.1347977632559036
Iter. 39: Coupled cluster CC2 energy : -113.1347923880261135
Iter. 40: Coupled cluster CC2 energy : -113.1347907548790630
Iter. 41: Coupled cluster CC2 energy : -113.1347889929762687
Iter. 42: Coupled cluster CC2 energy : -113.1347896508112143
Iter. 43: Coupled cluster CC2 energy : -113.1347891532172127
Iter. 44: Coupled cluster CC2 energy : -113.1347888932735373
Iter. 45: Coupled cluster CC2 energy : -113.1347887874850642
Iter. 46: Coupled cluster CC2 energy : -113.1347887444192963
Iter. 47: Coupled cluster CC2 energy : -113.1347887201487623
Iter. 48: Coupled cluster CC2 energy : -113.1347887127180911
CC2 energy converged to within 0.10D-07 is -113.134788712718
Final 2-norm of the CC vector function: 7.93800006D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4110597073
Total MP2 energy: -112.8799955285
Total CC2 energy: -113.1347887127
+--------------------------------------------+
! 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.307
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1692504303 4.6055384862
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.965538282432732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.3582 %
Double Excitation Contribution : 34.6418 %
||T1||/||T2|| : 1.3736
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 | | 0.552185 |
| 3 3 | 1 1 | 307 | | 0.552209 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.212980 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.359940 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.212989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9111
Printed all single excitations greater than 0.161689
Printed all double excitations greater than 0.117715
--------------------------
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.307
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1456162191 3.9624188857
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.989172493597707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3750 %
Double Excitation Contribution (+/-): 4.5386 % / 1.0864 %
||T1||/||T2|| : 4.0961
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 | | 0.665107 |
| 3 3 | 1 1 | 307 | | 0.665048 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.172687 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.050420 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.050427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.194294
Printed all double excitations greater than 0.047434
*******************************************************************************
--------------------------
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 0.2358631194 6.4181619636
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.898925593294081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3842 %
Double Excitation Contribution : 16.6158 %
||T1||/||T2|| : 2.2402
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 | | 0.879624 |
| 2 1 | 2 5 | 126 | | -0.187294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.144306 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.132399 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.110361 |
| 2 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.083717 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.169733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.182630
Printed all double excitations greater than 0.081525
*******************************************************************************
--------------------------
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 0.1975750005 5.3762892491
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.937213712210621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2235 %
Double Excitation Contribution (+/-): 1.3006 % / 3.4759 %
||T1||/||T2|| : 4.4650
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 | | 0.234917 |
| 2 1 | 1 5 | 125 | | 0.909148 |
| 2 1 | 2 5 | 126 | | -0.201718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.061012 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.079578 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.051660 |
| 2 1 1 1 | 15 23 5 4 | 139 188 | (-) 42401 | -0.044034 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.059453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195165
Printed all double excitations greater than 0.043710
*******************************************************************************
--------------------------
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 0.2358631194 6.4181619636
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.898925593294109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3842 %
Double Excitation Contribution : 16.6158 %
||T1||/||T2|| : 2.2402
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 | | 0.879624 |
| 3 1 | 2 5 | 126 | | -0.187294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.169733 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.110361 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.132399 |
| 4 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.083717 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.144306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.182630
Printed all double excitations greater than 0.081525
*******************************************************************************
--------------------------
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 0.1975750005 5.3762892491
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.937213712210635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2235 %
Double Excitation Contribution (+/-): 1.3006 % / 3.4759 %
||T1||/||T2|| : 4.4650
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 | | 0.234917 |
| 3 1 | 1 5 | 125 | | 0.909148 |
| 3 1 | 2 5 | 126 | | -0.201718 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.059453 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.051660 |
| 4 1 2 1 | 15 23 1 4 | 170 188 | (-) 42432 | -0.044034 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.079578 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.061012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195165
Printed all double excitations greater than 0.043710
*******************************************************************************
--------------------------
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
1 1.99589062D-01 2.94480678D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.19958906
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00294481
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1912664426 5.2046246556
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.943522270133244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4287 %
Double Excitation Contribution : 25.5713 %
||T1||/||T2|| : 1.7061
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 | | 0.593290 |
| 3 2 | 1 1 | 81 | | -0.593194 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.204793 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.204828 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.204827 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.204794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.172544
Printed all double excitations greater than 0.101136
*******************************************************************************
--------------------------
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 0.1716319946 4.6703441472
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.963156718138634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9404 %
Double Excitation Contribution (+/-): 0.7489 % / 6.3108 %
||T1||/||T2|| : 3.6284
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 | | 0.663443 |
| 3 2 | 1 1 | 81 | | 0.663334 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.095732 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.095763 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.104759 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.104722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.192811
Printed all double excitations greater than 0.053140
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 : -113.1347887127180911
Iter. 1: Coupled cluster CCSD energy : -112.7284970749201989
Iter. 2: Coupled cluster CCSD energy : -112.9572005147260398
Iter. 3: Coupled cluster CCSD energy : -112.9770411563767567
Iter. 4: Coupled cluster CCSD energy : -112.9600639883579873
Iter. 5: Coupled cluster CCSD energy : -112.9440243866358173
Iter. 6: Coupled cluster CCSD energy : -112.9359872590145102
Iter. 7: Coupled cluster CCSD energy : -112.9326455057712764
Iter. 8: Coupled cluster CCSD energy : -112.9317274570345404
Iter. 9: Coupled cluster CCSD energy : -112.9316154042734723
Iter. 10: Coupled cluster CCSD energy : -112.9317019161686488
Iter. 11: Coupled cluster CCSD energy : -112.9316517431387581
Iter. 12: Coupled cluster CCSD energy : -112.9316740729313153
Iter. 13: Coupled cluster CCSD energy : -112.9316916198572898
Iter. 14: Coupled cluster CCSD energy : -112.9317173866511155
Iter. 15: Coupled cluster CCSD energy : -112.9317284555248193
Iter. 16: Coupled cluster CCSD energy : -112.9317330461461637
Iter. 17: Coupled cluster CCSD energy : -112.9317322601814482
Iter. 18: Coupled cluster CCSD energy : -112.9317328313990743
Iter. 19: Coupled cluster CCSD energy : -112.9317328075057389
Iter. 20: Coupled cluster CCSD energy : -112.9317328632871522
Iter. 21: Coupled cluster CCSD energy : -112.9317329649881572
Iter. 22: Coupled cluster CCSD energy : -112.9317330294126975
Iter. 23: Coupled cluster CCSD energy : -112.9317330544253792
Iter. 24: Coupled cluster CCSD energy : -112.9317330559732966
CCSD energy converged to within 0.10D-07 is -112.931733055973
Final 2-norm of the CC vector function: 6.98748367D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4110597073
Total RSTAR energy: -113.1347887127
Total CCSD energy: -112.9317330560
+--------------------------------------------+
! 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 0.1447096842 3.9377508164
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.787023371746486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2987 %
Double Excitation Contribution : 11.7013 %
||T1||/||T2|| : 2.7470
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 | | -0.336200 |
| 2 2 | 1 1 | 276 | | 0.598301 |
| 3 3 | 1 1 | 307 | | 0.598447 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.133202 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.162501 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.133234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.187935
Printed all double excitations greater than 0.068414
--------------------------
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 0.0345646206 0.9405511718
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.897168435353436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9165 %
Double Excitation Contribution (+/-): 1.4898 % / 1.5937 %
||T1||/||T2|| : 5.6063
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 | | 0.675980 |
| 3 3 | 1 1 | 307 | | 0.675944 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.048013 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.056988 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.048011 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.056985 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.077982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035120
*******************************************************************************
--------------------------
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 0.1134782222 3.0878995049
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.818254833729640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3411 %
Double Excitation Contribution : 10.6589 %
||T1||/||T2|| : 2.8951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.916674 |
| 2 1 | 2 5 | 126 | | -0.212932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.071599 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.182629 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.109785 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.090125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.189041
Printed all double excitations greater than 0.065296
*******************************************************************************
--------------------------
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 0.0790596697 2.1513230486
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.852673386239672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7755 %
Double Excitation Contribution (+/-): 0.3554 % / 1.8691 %
||T1||/||T2|| : 6.6298
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 | | 0.939770 |
| 2 1 | 2 5 | 126 | | -0.223383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.067221 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.033338 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.057952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197763
Printed all double excitations greater than 0.029830
*******************************************************************************
--------------------------
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 0.1134782222 3.0878995049
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.818254833729625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3411 %
Double Excitation Contribution : 10.6589 %
||T1||/||T2|| : 2.8951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.916674 |
| 3 1 | 2 5 | 126 | | -0.212932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.071599 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.109785 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.182629 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.090125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.189041
Printed all double excitations greater than 0.065296
*******************************************************************************
--------------------------
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 0.0790596697 2.1513230486
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.852673386239672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7755 %
Double Excitation Contribution (+/-): 0.3554 % / 1.8691 %
||T1||/||T2|| : 6.6298
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 | | 0.939770 |
| 3 1 | 2 5 | 126 | | -0.223383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.057952 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.067221 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.033338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197763
Printed all double excitations greater than 0.029830
*******************************************************************************
--------------------------
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 0.0681632607 1.8548166761
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.863569795266415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5997 %
Double Excitation Contribution : 13.4003 %
||T1||/||T2|| : 2.5421
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 | | 0.644736 |
| 3 2 | 1 1 | 81 | | -0.644634 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.108892 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.127104 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.127126 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.127127 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.127102 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.108910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.186118
Printed all double excitations greater than 0.073213
*******************************************************************************
--------------------------
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 0.0542875638 1.4772397575
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.877445492131841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3533 %
Double Excitation Contribution (+/-): 0.5853 % / 3.0614 %
||T1||/||T2|| : 5.1402
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 | | 0.680054 |
| 3 2 | 1 1 | 81 | | 0.679940 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.039148 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.062251 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.047908 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.047918 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.059060 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.059047 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.039154 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.062262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196319
Printed all double excitations greater than 0.038193
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 : -112.9317330559732966
Iter. 1: Coupled cluster CC3 energy : -113.0098105258348937
Iter. 2: Coupled cluster CC3 energy : -113.0050994669114743
Iter. 3: Coupled cluster CC3 energy : -113.0490593144169367
Iter. 4: Coupled cluster CC3 energy : -113.0832132951911007
Iter. 5: Coupled cluster CC3 energy : -113.0736966566168746
Iter. 6: Coupled cluster CC3 energy : -113.0766053813697880
Iter. 7: Coupled cluster CC3 energy : -113.0753073349621332
Iter. 8: Coupled cluster CC3 energy : -113.0754534473282860
Iter. 9: Coupled cluster CC3 energy : -113.0754301837987867
Iter. 10: Coupled cluster CC3 energy : -113.0754074964742699
Iter. 11: Coupled cluster CC3 energy : -113.0753800267991664
Iter. 12: Coupled cluster CC3 energy : -113.0753561462695700
Iter. 13: Coupled cluster CC3 energy : -113.0753257974198078
Iter. 14: Coupled cluster CC3 energy : -113.0753087580778526
Iter. 15: Coupled cluster CC3 energy : -113.0753061567700115
Iter. 16: Coupled cluster CC3 energy : -113.0753076693189882
Iter. 17: Coupled cluster CC3 energy : -113.0753074516350978
Iter. 18: Coupled cluster CC3 energy : -113.0753074880416165
Iter. 19: Coupled cluster CC3 energy : -113.0753074348197202
Iter. 20: Coupled cluster CC3 energy : -113.0753074470828778
Iter. 21: Coupled cluster CC3 energy : -113.0753074727509500
Iter. 22: Coupled cluster CC3 energy : -113.0753075016900482
Iter. 23: Coupled cluster CC3 energy : -113.0753075134062868
Iter. 24: Coupled cluster CC3 energy : -113.0753075232787239
CC3 energy converged to within 0.10D-07 is -113.075307523279
Final 2-norm of the CC vector function: 2.78264031D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4110597073
Total RSTAR energy: -112.9317330560
Total CC3 energy: -113.0753075233
+--------------------------------------------+
! 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 1.74778380D-01 4.42489153D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.17477838
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.04424892
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.59224430D-01 6.15943993D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15922443
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06159440
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52003366D-01 6.66019523D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15200337
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06660195
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.51423333D-01 6.62056038D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15142333
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06620560
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.51190990D-01 6.74891781D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15119099
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06748918
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.51312069D-01 6.70890272D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15131207
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06708903
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.51790300D-01 6.75459238D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15179030
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06754592
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52089654D-01 6.72670275D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15208965
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06726703
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52104978D-01 6.72993398D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15210498
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06729934
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52098902D-01 6.72583046D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15209890
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06725830
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52018455D-01 6.73102771D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15201845
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06731028
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52088458D-01 6.74133443D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15208846
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06741334
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52033992D-01 6.73898966D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15203399
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06738990
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52063401D-01 6.73881269D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15206340
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06738813
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.51709336D-01 6.76831016D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15170934
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06768310
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.51673367D-01 6.76199663D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15167337
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06761997
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.51696383D-01 6.76149426D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15169638
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06761494
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.51969359D-01 6.65293247D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15196936
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06652932
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.51961058D-01 6.65854142D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15196106
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06658541
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.51955955D-01 6.67611370D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15195596
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06676114
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.51946656D-01 6.65980911D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15194666
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06659809
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.144710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1451076698 3.9485805556
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.930199853445814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.2455 %
Double Excitation Contribution : 29.7545 %
||T1||/||T2|| : 1.5365
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 | | -0.578692 |
| 3 3 | 1 1 | 307 | | 0.578657 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.300492 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.161189 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.300461 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.161187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.167625
Printed all double excitations greater than 0.109095
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145085 3.947973
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.930222179676548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.2272 %
Double Excitation Contribution : 29.7728 %
||T1||/||T2|| : 1.5358
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 | | -0.578606 |
| 3 3 | 1 1 | 307 | | 0.578588 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.300611 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.161251 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.300589 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.161237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.167603
Printed all double excitations greater than 0.109129
--------------------------
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= 0.034565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1104904456 3.0065979660
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.964817077706186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9554 %
Double Excitation Contribution (+/-): 2.9560 % / 2.0887 %
||T1||/||T2|| : 4.3386
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 | | 0.248268 |
| 2 2 | 1 1 | 276 | | 0.646634 |
| 3 3 | 1 1 | 307 | | 0.646626 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.066675 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.066675 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.135529 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.052745 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.052745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194890
Printed all double excitations greater than 0.044920
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.110490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111168 3.025041
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111172 3.025144
Converged root to diff. -0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.964135531511886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9143 %
Double Excitation Contribution (+/-): 4.0089 % / 2.0768 %
||T1||/||T2|| : 3.9283
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 | | 0.256265 |
| 2 2 | 1 1 | 276 | | 0.640734 |
| 3 3 | 1 1 | 307 | | 0.640732 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.066714 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.066714 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.165179 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.059417 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.059417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.193819
Printed all double excitations greater than 0.049339
*******************************************************************************
--------------------------
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= 0.113478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1580045531 4.2995226005
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.917302970210827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3368 %
Double Excitation Contribution : 12.6632 %
||T1||/||T2|| : 2.6262
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 | | 0.914587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.076349 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.083205 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.109954 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.089980 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.110139 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.122724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.186908
Printed all double excitations greater than 0.071171
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156846 4.267996
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156878 4.268856
Converged root to diff. -0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.918429945459522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1100 %
Double Excitation Contribution : 12.8900 %
||T1||/||T2|| : 2.5996
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 | | 0.913508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.076210 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.084977 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.110921 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.092137 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.110105 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.124657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.186665
Printed all double excitations greater than 0.071805
*******************************************************************************
--------------------------
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= 0.079060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1239325668 3.3723766913
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.951374956479683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4137 %
Double Excitation Contribution (+/-): 1.5560 % / 3.0302 %
||T1||/||T2|| : 4.5612
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 | | 0.237207 |
| 2 1 | 1 5 | 125 | | 0.924825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.066453 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.082398 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.087149 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.059854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195360
Printed all double excitations greater than 0.042831
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122680 3.338297
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122709 3.339082
Converged root to diff. -0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.952598499825655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2488 %
Double Excitation Contribution (+/-): 1.6235 % / 3.1277 %
||T1||/||T2|| : 4.4774
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 | | 0.240666 |
| 2 1 | 1 5 | 125 | | 0.923474 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.067970 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.084325 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.089368 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.061199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195191
Printed all double excitations greater than 0.043595
*******************************************************************************
--------------------------
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= 0.113478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1580045531 4.2995226005
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.917302970210841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3368 %
Double Excitation Contribution : 12.6632 %
||T1||/||T2|| : 2.6262
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 | | 0.914587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.076349 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.089980 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.109954 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.083205 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.110139 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.122724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.186908
Printed all double excitations greater than 0.071171
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156846 4.267996
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156878 4.268856
Converged root to diff. -0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.918429945459536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1100 %
Double Excitation Contribution : 12.8900 %
||T1||/||T2|| : 2.5996
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 | | 0.913508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.076210 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.092137 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.110921 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.084977 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.110105 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.124657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.186665
Printed all double excitations greater than 0.071805
*******************************************************************************
--------------------------
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= 0.079060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1239325668 3.3723766913
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.951374956479697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4137 %
Double Excitation Contribution (+/-): 1.5560 % / 3.0302 %
||T1||/||T2|| : 4.5612
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 | | 0.237207 |
| 3 1 | 1 5 | 125 | | 0.924825 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.082398 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.087149 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.066453 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.059854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195360
Printed all double excitations greater than 0.042831
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122680 3.338297
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122709 3.339082
Converged root to diff. -0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.952598499825669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2488 %
Double Excitation Contribution (+/-): 1.6235 % / 3.1277 %
||T1||/||T2|| : 4.4774
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 | | 0.240666 |
| 3 1 | 1 5 | 125 | | 0.923474 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.084325 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.089368 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.067970 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.061199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195191
Printed all double excitations greater than 0.043595
*******************************************************************************
--------------------------
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= 0.068163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1475460831 4.0149331554
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.927761440198239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.8482 %
Double Excitation Contribution : 32.1518 %
||T1||/||T2|| : 1.4527
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 | | 0.569517 |
| 3 2 | 1 1 | 81 | | -0.569430 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.236771 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.236811 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.236809 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.236768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.164740
Printed all double excitations greater than 0.113405
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145332 3.954697
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145407 3.956724
Converged root to diff. -0.000074 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.929900601302776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.7335 %
Double Excitation Contribution : 37.2665 %
||T1||/||T2|| : 1.2974
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 | | 0.547090 |
| 3 2 | 1 1 | 81 | | -0.547006 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.261018 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.261061 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.261058 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.261014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.158409
Printed all double excitations greater than 0.122093
*******************************************************************************
--------------------------
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= 0.054288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1366997263 3.7197887739
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.938607796971795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0459 %
Double Excitation Contribution (+/-): 0.3949 % / 7.5593 %
||T1||/||T2|| : 3.4018
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 | | 0.663918 |
| 3 2 | 1 1 | 81 | | 0.663829 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.093780 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.093796 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.118938 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.118919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.191881
Printed all double excitations greater than 0.056406
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136331 3.709765
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136345 3.710148
Converged root to diff. -0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.938962080904474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9202 %
Double Excitation Contribution (+/-): 0.3727 % / 9.7072 %
||T1||/||T2|| : 2.9868
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 | | 0.655645 |
| 3 2 | 1 1 | 81 | | 0.655572 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.114788 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.114803 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.138510 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.138492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.189652
Printed all double excitations greater than 0.063497
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.4110597073
Total MP2 energy: -112.8799955285
Total CC2 energy: -113.1347887127
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1692504 | 4.60554 | 37146.175 | 65.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1456162 | 3.96242 | 31959.066 | 94.37 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2358631 | 6.41816 | 51765.971 | 83.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1975750 | 5.37629 | 43362.700 | 95.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2358631 | 6.41816 | 51765.971 | 83.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1975750 | 5.37629 | 43362.700 | 95.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1912664 | 5.20462 | 41978.132 | 74.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1716320 | 4.67034 | 37668.868 | 92.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9655382824
1 ^3A1 -112.9891724936
1 ^1B1 -112.8989255933
1 ^3B1 -112.9372137122
1 ^1B2 -112.8989255933
1 ^3B2 -112.9372137122
1 ^1A2 -112.9435222701
1 ^3A2 -112.9631567181
Total SCF energy: -112.4110597073
Total RSTAR energy: -113.1347887127
Total CCSD energy: -112.9317330560
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1447097 | 3.93775 | 31760.104 | 88.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0345646 | 0.94055 | 7586.057 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1134782 | 3.08790 | 24905.591 | 89.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0790597 | 2.15132 | 17351.592 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1134782 | 3.08790 | 24905.591 | 89.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0790597 | 2.15132 | 17351.592 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.0681633 | 1.85482 | 14960.106 | 86.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.0542876 | 1.47724 | 11914.743 | 96.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7870233717
1 ^3A1 -112.8971684354
1 ^1B1 -112.8182548337
1 ^3B1 -112.8526733862
1 ^1B2 -112.8182548337
1 ^3B2 -112.8526733862
1 ^1A2 -112.8635697953
1 ^3A2 -112.8774454921
Total SCF energy: -112.4110597073
Total RSTAR energy: -112.9317330560
Total CC3 energy: -113.0753075233
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1450853 | 3.94797 | 31842.552 | 70.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1111720 | 3.02514 | 24399.432 | 93.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1568776 | 4.26886 | 34430.648 | 87.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1227090 | 3.33908 | 26931.517 | 95.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1568776 | 4.26886 | 34430.648 | 87.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1227090 | 3.33908 | 26931.517 | 95.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1454069 | 3.95672 | 31913.130 | 62.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1363454 | 3.71015 | 29924.365 | 89.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9302221797
1 ^3A1 -112.9641355315
1 ^1B1 -112.9184299455
1 ^3B1 -112.9525984998
1 ^1B2 -112.9184299455
1 ^3B2 -112.9525984998
1 ^1A2 -112.9299006013
1 ^3A2 -112.9389620809
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 30932.482 7746.557
Date and time (Linux) : Sun Jan 26 10:50:10 2020
Host name : nazare043.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 35 minutes 40 seconds
Total wall time used in DALTON: 2 hours 9 minutes 9 seconds
Date and time (Linux) : Sun Jan 26 10:50:10 2020
Host name : nazare043.cluster
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