************************************************************************ *************** 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) : Wed Jan 22 09:41:26 2020 Host name : nazare013.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.900 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.69707688 Isotope 1 5 : 0.00000000 0.00000000 -1.20292312 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2029231190 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6970768810 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.046179 0.000000 1.000000 0.000000 IC 7.046179 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 71723.84 MHz ( 2.392450 cm-1) @ Nuclear repulsion energy : 23.684210526316 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B s 5 6 B pz 8 7 B pz 11 8 B pz 14 9 B pz 17 10 B dxx 18 11 B dyy 21 12 B dzz 23 13 B dxx 24 14 B dyy 27 15 B dzz 29 16 B dxx 30 17 B dyy 33 18 B dzz 35 19 B fxxz 38 20 B fyyz 43 21 B fzzz 45 22 B fxxz 48 23 B fyyz 53 24 B fzzz 55 25 B g500 56 26 B g500 59 27 B g500 61 28 B g500 66 29 B g500 68 30 B g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 B px 6 62 B px 9 63 B px 12 64 B px 15 65 B dxz 20 66 B dxz 26 67 B dxz 32 68 B fxxx 36 69 B fxyy 39 70 B fxzz 41 71 B fxxx 46 72 B fxyy 49 73 B fxzz 51 74 B g500 58 75 B g500 63 76 B g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 B py 7 94 B py 10 95 B py 13 96 B py 16 97 B dyz 22 98 B dyz 28 99 B dyz 34 100 B fxxy 37 101 B fyyy 42 102 B fyzz 44 103 B fxxy 47 104 B fyyy 52 105 B fyzz 54 106 B g500 60 107 B g500 67 108 B g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 B dxy 19 126 B dxy 25 127 B dxy 31 128 B fxyz 40 129 B fxyz 50 130 B g500 57 131 B g500 62 132 B g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F 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 0.25907633 0.65850632 2.19654064 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.31 seconds Total CPU time used in HERMIT: 4.62 seconds Total wall time used in HERMIT: 1.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** 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 -26.386959 -7.730130 -1.783515 -0.784884 -0.366234 -0.133378 Huckel EWMO eigenvalues for symmetry : 2 -0.797607 -0.242293 Huckel EWMO eigenvalues for symmetry : 3 -0.797607 -0.242293 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:41:27 2020 Host name : nazare013.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 1.14 seconds WALL time used in FORMSUP is 0.56 seconds @ 1 -123.719059070 2.88D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.995315 @ MULPOP B 0.01; F -0.01; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.033476547 7.07D-01 -3.14D-01 5 1 1 0 Virial theorem: -V/T = 1.983761 @ MULPOP B -0.14; F 0.14; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.053430657 2.01D-01 -2.00D-02 5 1 1 0 Virial theorem: -V/T = 1.992184 @ MULPOP B -0.21; F 0.21; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.055801900 7.62D-02 -2.37D-03 5 1 1 0 Virial theorem: -V/T = 1.989536 @ MULPOP B -0.18; F 0.18; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.056137893 1.34D-02 -3.36D-04 5 1 1 0 Virial theorem: -V/T = 1.990359 @ MULPOP B -0.18; F 0.18; ----------------------------------------------------------------------------- @ 6 -124.056161271 2.08D-03 -2.34D-05 5 1 1 0 Virial theorem: -V/T = 1.990279 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 7 -124.056161945 2.42D-04 -6.75D-07 5 1 1 0 Virial theorem: -V/T = 1.990292 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 8 -124.056161955 4.38D-05 -9.16D-09 5 1 1 0 Virial theorem: -V/T = 1.990291 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 9 -124.056161955 7.12D-06 -2.72D-10 5 1 1 0 Virial theorem: -V/T = 1.990291 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 10 -124.056161955 8.40D-07 -3.75D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.056161954925 8.40D-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 -26.43085290 -7.64646095 -1.85107117 -0.95846792 -0.37454818 0.10999066 0.16315241 0.35299375 0.37546576 0.46806278 0.56063707 0.63369017 0.93946049 1.05498105 1.19917314 1.20517997 1.26250291 1.41557800 1.46861801 2.00685088 2.05008916 2.25789265 2.41719822 2.47917465 2.78384887 2 B1 -0.86173796 0.10244532 0.26288087 0.44876888 0.64042168 0.76684328 1.22362463 1.22794470 1.49233079 1.52458607 2.08335174 2.53700469 2.95735526 3.34064364 3.81433662 3.94930000 4.08851083 4.68604369 4.89226958 5.07798471 5.43277920 3 B2 -0.86173796 0.10244532 0.26288087 0.44876888 0.64042168 0.76684328 1.22362463 1.22794470 1.49233079 1.52458607 2.08335174 2.53700469 2.95735526 3.34064364 3.81433662 3.94930000 4.08851083 4.68604369 4.89226958 5.07798471 5.43277920 4 A2 0.37546576 1.05498105 1.19917314 2.00685088 2.41719822 3.40881967 3.80443143 3.82545279 5.06676796 5.51888957 6.14769601 11.81316754 12.36154642 14.92420756 15.88092213 31.47324627 E(LUMO) : 0.10244532 au (symmetry 2) - E(HOMO) : -0.37454818 au (symmetry 1) ------------------------------------------ gap : 0.47699350 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.360 0.870 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.056161954925 @ Nuclear repulsion: 23.684210526316 @ Electronic energy: -147.740372481241 @ Final gradient norm: 0.000000839725 Date and time (Linux) : Wed Jan 22 09:41:28 2020 Host name : nazare013.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0000 1.0018 -0.0267 0.0098 -0.0047 -0.0994 -0.1178 2 B :s 0.0001 0.0210 0.3977 -0.4876 0.6861 -0.5964 -0.7924 3 B :s -0.0019 -0.0091 0.0218 -0.1031 -0.1354 -3.5135 -3.8297 4 B :s 0.0007 -0.0026 -0.2260 0.3002 0.1510 2.7676 5.4013 5 B :s -0.0000 -0.0065 -0.1109 0.1631 0.3236 6.4819 5.7092 6 B :pz 0.0005 0.0388 0.4320 -0.5226 -0.6197 0.2375 0.1146 7 B :pz -0.0018 -0.0257 -0.0435 -0.0224 -0.0022 0.1250 -0.5875 8 B :pz 0.0003 -0.0175 -0.2027 0.2693 0.0839 -2.1901 3.1585 9 B :pz -0.0001 -0.0100 -0.1088 0.1386 0.0950 1.0007 -1.5303 10 B :dxx 0.0000 -0.0013 -0.0099 0.0115 0.0094 0.1386 0.1622 11 B :dyy 0.0000 -0.0013 -0.0099 0.0115 0.0094 0.1386 0.1622 12 B :dzz -0.0000 0.0006 0.0204 -0.0228 -0.0071 0.1240 0.1721 13 B :dxx -0.0001 -0.0020 0.0026 -0.0125 -0.0240 -1.0997 -1.3367 14 B :dyy -0.0001 -0.0020 0.0026 -0.0125 -0.0240 -1.0997 -1.3367 15 B :dzz -0.0002 -0.0065 0.0039 -0.0328 -0.0408 -1.2433 -1.3076 16 B :dxx -0.0000 -0.0003 -0.0010 -0.0046 -0.0211 -1.2025 -1.2174 17 B :dyy -0.0000 -0.0003 -0.0010 -0.0046 -0.0211 -1.2025 -1.2174 18 B :dzz 0.0001 -0.0003 0.0028 -0.0064 -0.0425 -1.3149 -1.2164 19 B :fxxz 0.0000 0.0002 -0.0028 0.0053 0.0025 0.0162 -0.0216 20 B :fyyz 0.0000 0.0002 -0.0028 0.0053 0.0025 0.0162 -0.0216 21 B :fzzz 0.0001 0.0010 0.0074 -0.0071 -0.0020 0.0035 -0.0195 22 B :fxxz -0.0000 -0.0002 -0.0008 -0.0047 0.0020 0.1599 -0.2919 23 B :fyyz -0.0000 -0.0002 -0.0008 -0.0047 0.0020 0.1599 -0.2919 24 B :fzzz -0.0000 -0.0007 0.0032 -0.0095 -0.0006 0.1450 -0.3084 25 B :g500 0.0000 -0.0000 -0.0008 0.0011 0.0016 0.0445 0.0556 26 B :g500 0.0000 -0.0000 -0.0016 0.0021 0.0031 0.0890 0.1113 27 B :g500 -0.0000 0.0000 -0.0004 0.0016 0.0025 0.0952 0.1093 28 B :g500 0.0000 -0.0000 -0.0008 0.0011 0.0016 0.0445 0.0556 29 B :g500 -0.0000 0.0000 -0.0004 0.0016 0.0025 0.0952 0.1093 30 B :g500 -0.0000 0.0002 0.0027 -0.0021 -0.0001 0.0485 0.0522 31 F :s 1.0018 -0.0010 -0.0104 0.0001 -0.0000 0.0052 0.0007 32 F :s 0.0084 0.0081 0.9071 0.2568 -0.1209 -0.0984 0.0906 33 F :s 0.0004 0.0026 0.0152 -0.0071 -0.0132 -0.1244 0.0296 34 F :s -0.0019 -0.0013 -0.0877 0.1333 0.0293 -0.0063 0.1652 35 F :s -0.0043 -0.0009 -0.0782 0.1268 0.0381 1.5469 -0.5941 36 F :pz -0.0053 -0.0080 -0.1903 0.9350 0.1197 -0.0988 -0.0096 37 F :pz 0.0033 0.0042 0.0020 0.0075 0.0048 -0.0103 0.0622 38 F :pz -0.0009 -0.0197 0.0444 -0.1428 -0.0381 -0.0290 -0.2943 39 F :pz 0.0013 0.0010 0.0319 -0.0821 -0.0208 -0.4805 0.3249 45 F :dzz 0.0006 0.0004 0.0029 -0.0074 -0.0029 -0.0140 0.0069 46 F :dxx 0.0004 0.0018 0.0047 0.0072 -0.0034 -0.1055 0.0555 47 F :dyy 0.0004 0.0018 0.0047 0.0072 -0.0034 -0.1055 0.0555 48 F :dzz 0.0009 0.0039 0.0086 0.0106 -0.0006 -0.0487 0.0191 52 F :fxxz 0.0002 0.0023 0.0008 0.0052 0.0002 -0.0066 0.0331 53 F :fyyz 0.0002 0.0023 0.0008 0.0052 0.0002 -0.0066 0.0331 54 F :fzzz 0.0002 0.0017 -0.0015 0.0068 0.0013 -0.0142 0.0357 Orbital 8 9 10 11 12 13 14 1 B :s -0.1567 -0.0000 0.1190 -0.2899 0.0378 -0.2975 -0.0000 2 B :s -0.5218 -0.0000 0.3322 -0.7967 0.1854 -1.5452 -0.0000 3 B :s -4.2549 -0.0000 5.2624 -10.1045 1.9765 -10.1337 -0.0000 4 B :s 14.5043 0.0000 1.3924 21.2363 5.2019 24.1787 0.0000 5 B :s 3.3489 0.0000 -6.9358 7.3240 -1.5248 4.6930 0.0000 6 B :pz -0.0541 0.0000 0.0774 -0.4984 0.2978 0.7233 -0.0000 7 B :pz 2.3359 0.0000 0.2698 -0.7679 4.1330 2.7911 0.0000 8 B :pz -1.2546 -0.0000 8.7369 7.7711 -7.1276 -6.0693 -0.0000 9 B :pz 0.4331 0.0000 -1.1219 -1.1757 -0.3174 0.6628 0.0000 10 B :dxx 0.2141 0.1323 -0.1724 0.4529 0.0344 0.4351 0.3201 11 B :dyy 0.2141 -0.1323 -0.1724 0.4529 0.0344 0.4351 -0.3201 12 B :dzz 0.1709 -0.0000 -0.1773 0.3680 -0.2700 0.2341 -0.0000 13 B :dxx -1.8133 -0.7579 1.3675 -3.5983 -0.2812 -3.3781 -2.2200 14 B :dyy -1.8133 0.7579 1.3675 -3.5983 -0.2812 -3.3781 2.2200 15 B :dzz -0.4834 0.0000 2.3958 -2.9487 2.7231 -2.3738 0.0000 16 B :dxx -1.5269 0.6623 1.4049 -2.4677 0.4137 -2.0125 0.5410 17 B :dyy -1.5269 -0.6623 1.4049 -2.4677 0.4137 -2.0125 -0.5410 18 B :dzz -0.1177 -0.0000 2.9010 -2.3078 -0.9774 -0.9510 -0.0000 19 B :fxxz 0.0064 -0.0009 -0.0428 -0.0404 0.0021 0.0783 0.0170 20 B :fyyz 0.0064 0.0009 -0.0428 -0.0404 0.0021 0.0783 -0.0170 21 B :fzzz 0.0489 0.0000 0.0086 -0.0364 0.0431 0.0692 0.0000 22 B :fxxz 0.5387 0.0187 -0.3774 -0.5178 1.1574 1.1801 -0.1942 23 B :fyyz 0.5387 -0.0187 -0.3774 -0.5178 1.1574 1.1801 0.1942 24 B :fzzz 0.7896 0.0000 -0.1915 -0.5165 1.2336 1.4397 0.0000 25 B :g500 0.0761 0.0633 -0.0525 0.1530 0.0301 0.1390 0.1697 26 B :g500 0.1521 0.0000 -0.1050 0.3060 0.0602 0.2780 0.0000 27 B :g500 0.0814 0.0648 -0.1579 0.2580 -0.1379 0.2074 0.1631 28 B :g500 0.0761 -0.0633 -0.0525 0.1530 0.0301 0.1390 -0.1697 29 B :g500 0.0814 -0.0648 -0.1579 0.2580 -0.1379 0.2074 -0.1631 30 B :g500 0.0264 -0.0000 -0.0853 0.1037 -0.1675 0.0886 -0.0000 31 F :s -0.0262 0.0000 -0.0490 -0.0117 0.0182 -0.0325 0.0000 32 F :s -0.0772 -0.0000 -0.4518 -0.2032 0.0074 -0.1878 -0.0000 33 F :s 0.4392 -0.0000 0.7638 0.2133 -0.0650 0.3532 -0.0000 34 F :s -0.0987 -0.0000 0.3376 0.6010 -0.7120 0.4917 -0.0000 35 F :s -10.3845 0.0000 -13.9492 -6.0173 -4.8261 -10.4729 0.0000 36 F :pz -0.1742 -0.0000 -0.0901 0.0940 -0.0666 0.3766 0.0000 37 F :pz -0.1107 -0.0000 -0.0474 0.1242 0.0101 -0.2527 -0.0000 38 F :pz 0.9698 0.0000 0.7116 -0.5104 0.1504 1.4117 0.0000 39 F :pz 2.6139 0.0000 2.6811 1.9705 5.0717 1.4224 -0.0000 40 F :dxx 0.0115 0.0010 0.0196 0.0042 -0.0045 0.0117 -0.0051 41 F :dyy 0.0115 -0.0010 0.0196 0.0042 -0.0045 0.0117 0.0051 42 F :dzz 0.0059 -0.0000 0.0105 0.0019 -0.0107 0.0093 -0.0000 43 F :dxx 0.0256 0.0030 0.0507 0.0141 -0.0150 0.0265 -0.0069 44 F :dyy 0.0256 -0.0030 0.0507 0.0141 -0.0150 0.0265 0.0069 45 F :dzz 0.0521 -0.0000 0.0788 0.0294 0.0218 0.0201 -0.0000 46 F :dxx 0.3633 0.0082 0.7177 0.2934 -0.1303 0.3326 -0.0374 47 F :dyy 0.3633 -0.0082 0.7177 0.2934 -0.1303 0.3326 0.0374 48 F :dzz 0.2217 -0.0000 0.4918 0.1669 -0.4301 0.4700 -0.0000 52 F :fxxz -0.0591 0.0015 -0.0224 0.0603 0.0071 -0.1395 0.0005 53 F :fyyz -0.0591 -0.0015 -0.0224 0.0603 0.0071 -0.1395 -0.0005 54 F :fzzz -0.0334 -0.0000 0.0062 0.0777 0.0657 -0.1446 -0.0000 56 F :g500 0.0109 -0.0000 0.0168 0.0031 0.0005 0.0092 -0.0000 57 F :g500 0.0057 0.0002 0.0116 0.0053 -0.0059 0.0060 -0.0012 59 F :g500 0.0057 -0.0002 0.0116 0.0053 -0.0059 0.0060 0.0012 Orbital 15 10 B :dxx -0.1550 11 B :dyy 0.1550 13 B :dxx 1.0617 14 B :dyy -1.0617 16 B :dxx -0.2236 17 B :dyy 0.2236 19 B :fxxz 0.0482 20 B :fyyz -0.0482 22 B :fxxz -0.4845 23 B :fyyz 0.4845 25 B :g500 -0.0792 27 B :g500 -0.1027 28 B :g500 0.0792 29 B :g500 0.1027 46 F :dxx 0.0137 47 F :dyy -0.0137 52 F :fxxz -0.0208 53 F :fyyz 0.0208 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.3815 -0.3405 -0.6366 0.0207 -1.1389 -0.8173 0.0000 2 B :px 0.0042 -0.4487 0.9325 -0.7110 -2.0772 -1.3738 -0.0000 3 B :px 0.1768 2.0648 -4.4379 3.9824 7.5437 8.3766 0.0000 4 B :px 0.0873 -1.2868 1.4993 -0.5648 -1.0530 -0.2835 -0.0000 5 B :dxz -0.0228 0.0091 0.0898 0.2894 -0.0372 -0.1542 -0.0000 6 B :dxz -0.0579 -0.0474 -0.4452 -1.6152 -0.4187 1.7195 0.0000 7 B :dxz -0.0041 -0.0099 0.3173 1.8311 -0.9653 1.2398 0.0000 8 B :fxxx 0.0011 -0.0124 0.0205 -0.0150 -0.0404 -0.0367 0.0264 9 B :fxyy 0.0011 -0.0124 0.0205 -0.0150 -0.0404 -0.0367 -0.0793 10 B :fxzz -0.0101 -0.0157 0.0304 -0.0050 -0.0980 0.0351 -0.0000 11 B :fxxx -0.0049 -0.2144 0.4179 -0.3623 -0.8735 -0.7355 -0.2178 12 B :fxyy -0.0049 -0.2144 0.4179 -0.3623 -0.8735 -0.7355 0.6533 13 B :fxzz -0.0156 -0.2240 0.4485 -0.2519 -1.0991 -0.4100 -0.0000 14 B :g500 0.0024 0.0035 0.0392 0.1369 0.0158 -0.1199 -0.0037 15 B :g500 0.0024 0.0035 0.0392 0.1369 0.0158 -0.1199 0.0110 16 B :g500 -0.0010 0.0006 0.0442 0.1512 -0.0228 -0.0694 -0.0000 17 F :px -0.9154 0.2484 0.2304 -0.3125 -0.0038 0.3207 -0.0000 18 F :px -0.0072 -0.0019 0.0467 -0.0685 0.1173 -0.4992 0.0000 19 F :px 0.0478 0.0142 -0.2180 0.1828 -0.4916 2.2112 0.0000 20 F :px 0.0447 0.1579 0.2078 -1.0171 2.0392 -3.9243 -0.0000 22 F :dxz 0.0079 0.0026 0.0055 -0.0043 0.0238 -0.0098 -0.0000 23 F :dxz 0.0075 -0.0221 0.0555 0.1033 -0.2499 0.3886 -0.0000 24 F :fxxx -0.0002 0.0004 0.0008 -0.0013 0.0060 -0.0133 -0.0005 25 F :fxyy -0.0002 0.0004 0.0008 -0.0013 0.0060 -0.0133 0.0016 26 F :fxzz -0.0014 0.0003 0.0009 0.0011 0.0024 -0.0103 -0.0000 27 F :fxxx -0.0037 0.0014 0.0219 -0.0262 0.0726 -0.2485 0.0009 28 F :fxyy -0.0037 0.0014 0.0219 -0.0262 0.0726 -0.2485 -0.0027 29 F :fxzz -0.0062 0.0049 0.0144 -0.0412 0.1050 -0.2948 -0.0000 Orbital 8 9 10 11 1 B :px 0.1253 -0.3727 -0.9148 -0.5544 2 B :px -0.1830 1.9585 1.7909 -0.2788 3 B :px -1.2295 -3.5646 -9.4914 -2.7213 4 B :px -0.1162 0.5810 1.1141 0.1035 5 B :dxz -0.7423 -0.3826 0.0338 0.5001 6 B :dxz 4.2035 4.3659 -0.6971 -3.7339 7 B :dxz -1.7159 0.6242 -0.3247 -0.5282 8 B :fxxx -0.0001 0.0400 0.0567 0.0228 9 B :fxyy -0.0001 0.0400 0.0567 0.0228 10 B :fxzz -0.0789 0.1613 0.0780 -0.1605 11 B :fxxx 0.1037 0.4724 1.4195 0.2915 12 B :fxyy 0.1037 0.4724 1.4195 0.2915 13 B :fxzz -0.4585 2.2632 0.7992 -0.1941 14 B :g500 -0.3406 -0.2617 0.0351 0.3162 15 B :g500 -0.3406 -0.2617 0.0351 0.3162 16 B :g500 -0.4150 -0.1039 0.0111 0.2067 17 F :px -0.3498 -0.4279 0.0662 0.5603 18 F :px 0.1398 1.4322 -0.3670 1.1501 19 F :px -0.4330 -6.5646 1.6666 -4.6425 20 F :px 2.0130 -1.8637 0.5892 2.9305 21 F :dxz -0.0078 -0.0008 0.0089 -0.0185 22 F :dxz -0.0024 -0.0176 0.0198 -0.0557 23 F :dxz -0.5534 1.0015 -0.0019 -1.4802 24 F :fxxx 0.0058 0.0078 -0.0031 0.0278 25 F :fxyy 0.0058 0.0078 -0.0031 0.0278 26 F :fxzz -0.0017 0.0129 -0.0063 0.0217 27 F :fxxx 0.0709 0.5438 -0.1465 0.5582 28 F :fxyy 0.0709 0.5438 -0.1465 0.5582 29 F :fxzz 0.1266 0.4370 -0.1445 0.6711 30 F :g500 -0.0027 -0.0016 -0.0008 0.0106 31 F :g500 -0.0027 -0.0016 -0.0008 0.0106 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.3815 -0.3405 -0.6366 0.0207 -1.1389 -0.8173 -0.0000 2 B :py 0.0042 -0.4487 0.9325 -0.7110 -2.0772 -1.3738 0.0000 3 B :py 0.1768 2.0648 -4.4379 3.9824 7.5437 8.3766 0.0000 4 B :py 0.0873 -1.2868 1.4993 -0.5648 -1.0530 -0.2835 0.0000 5 B :dyz -0.0228 0.0091 0.0898 0.2894 -0.0372 -0.1542 0.0000 6 B :dyz -0.0579 -0.0474 -0.4452 -1.6152 -0.4187 1.7195 -0.0000 7 B :dyz -0.0041 -0.0099 0.3173 1.8311 -0.9653 1.2398 0.0000 8 B :fxxy 0.0011 -0.0124 0.0205 -0.0150 -0.0404 -0.0367 -0.0793 9 B :fyyy 0.0011 -0.0124 0.0205 -0.0150 -0.0404 -0.0367 0.0264 10 B :fyzz -0.0101 -0.0157 0.0304 -0.0050 -0.0980 0.0351 0.0000 11 B :fxxy -0.0049 -0.2144 0.4179 -0.3623 -0.8735 -0.7355 0.6533 12 B :fyyy -0.0049 -0.2144 0.4179 -0.3623 -0.8735 -0.7355 -0.2178 13 B :fyzz -0.0156 -0.2240 0.4485 -0.2519 -1.0991 -0.4100 0.0000 14 B :g500 0.0024 0.0035 0.0392 0.1369 0.0158 -0.1199 0.0110 15 B :g500 0.0024 0.0035 0.0392 0.1369 0.0158 -0.1199 -0.0037 16 B :g500 -0.0010 0.0006 0.0442 0.1512 -0.0228 -0.0694 0.0000 17 F :py -0.9154 0.2484 0.2304 -0.3125 -0.0038 0.3207 0.0000 18 F :py -0.0072 -0.0019 0.0467 -0.0685 0.1173 -0.4992 0.0000 19 F :py 0.0478 0.0142 -0.2180 0.1828 -0.4916 2.2112 0.0000 20 F :py 0.0447 0.1579 0.2078 -1.0171 2.0392 -3.9243 -0.0000 22 F :dyz 0.0079 0.0026 0.0055 -0.0043 0.0238 -0.0098 0.0000 23 F :dyz 0.0075 -0.0221 0.0555 0.1033 -0.2499 0.3886 0.0000 24 F :fxxy -0.0002 0.0004 0.0008 -0.0013 0.0060 -0.0133 0.0016 25 F :fyyy -0.0002 0.0004 0.0008 -0.0013 0.0060 -0.0133 -0.0005 26 F :fyzz -0.0014 0.0003 0.0009 0.0011 0.0024 -0.0103 -0.0000 27 F :fxxy -0.0037 0.0014 0.0219 -0.0262 0.0726 -0.2485 -0.0027 28 F :fyyy -0.0037 0.0014 0.0219 -0.0262 0.0726 -0.2485 0.0009 29 F :fyzz -0.0062 0.0049 0.0144 -0.0412 0.1050 -0.2948 0.0000 Orbital 8 9 10 11 1 B :py 0.1253 -0.3727 -0.9148 -0.5544 2 B :py -0.1830 1.9585 1.7909 -0.2788 3 B :py -1.2295 -3.5646 -9.4914 -2.7213 4 B :py -0.1162 0.5810 1.1141 0.1035 5 B :dyz -0.7423 -0.3826 0.0338 0.5001 6 B :dyz 4.2035 4.3659 -0.6971 -3.7339 7 B :dyz -1.7159 0.6242 -0.3247 -0.5282 8 B :fxxy -0.0001 0.0400 0.0567 0.0228 9 B :fyyy -0.0001 0.0400 0.0567 0.0228 10 B :fyzz -0.0789 0.1613 0.0780 -0.1605 11 B :fxxy 0.1037 0.4724 1.4195 0.2915 12 B :fyyy 0.1037 0.4724 1.4195 0.2915 13 B :fyzz -0.4585 2.2632 0.7992 -0.1941 14 B :g500 -0.3406 -0.2617 0.0351 0.3162 15 B :g500 -0.3406 -0.2617 0.0351 0.3162 16 B :g500 -0.4150 -0.1039 0.0111 0.2067 17 F :py -0.3498 -0.4279 0.0662 0.5603 18 F :py 0.1398 1.4322 -0.3670 1.1501 19 F :py -0.4330 -6.5646 1.6666 -4.6425 20 F :py 2.0130 -1.8637 0.5892 2.9305 21 F :dyz -0.0078 -0.0008 0.0089 -0.0185 22 F :dyz -0.0024 -0.0176 0.0198 -0.0557 23 F :dyz -0.5534 1.0015 -0.0019 -1.4802 24 F :fxxy 0.0058 0.0078 -0.0031 0.0278 25 F :fyyy 0.0058 0.0078 -0.0031 0.0278 26 F :fyzz -0.0017 0.0129 -0.0063 0.0217 27 F :fxxy 0.0709 0.5438 -0.1465 0.5582 28 F :fyyy 0.0709 0.5438 -0.1465 0.5582 29 F :fyzz 0.1266 0.4370 -0.1445 0.6711 30 F :g500 -0.0027 -0.0016 -0.0008 0.0106 31 F :g500 -0.0027 -0.0016 -0.0008 0.0106 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2646 -0.6401 -0.3099 -0.2739 1.5854 0.0000 -0.0537 2 B :dxy -1.5158 4.4399 2.1234 1.8512 -6.9009 0.0000 0.0144 3 B :dxy 1.3246 -1.0820 -0.4471 -0.1025 0.8520 0.0000 -0.0334 4 B :fxyz -0.0017 -0.0341 0.0964 -0.0069 0.0558 0.0000 0.7248 5 B :fxyz 0.0375 0.3883 -0.9691 0.9072 0.0314 -0.0000 -0.7095 6 B :g500 0.1266 -0.3395 -0.1584 -0.1326 0.7213 -0.2886 0.0600 7 B :g500 0.1266 -0.3395 -0.1584 -0.1326 0.7213 0.2886 0.0600 8 B :g500 0.1296 -0.3261 -0.2054 -0.0615 0.7395 -0.0000 -0.6366 9 F :dxy 0.0020 0.0102 -0.0087 0.0008 0.0032 0.0000 0.0115 10 F :dxy 0.0060 0.0138 -0.0029 -0.1373 0.0047 -0.0000 0.0127 11 F :dxy 0.0163 0.0749 0.0273 -1.5454 -0.1271 -0.0000 0.6270 12 F :fxyz -0.0009 -0.0028 0.0071 -0.0067 -0.0043 -0.0000 0.0260 13 F :fxyz 0.0031 -0.0009 -0.0416 0.0452 -0.0010 0.0000 -0.2989 14 F :g500 0.0001 0.0011 -0.0012 0.0296 0.0028 -0.0007 0.0084 15 F :g500 0.0001 0.0011 -0.0012 0.0296 0.0028 0.0007 0.0084 16 F :g500 0.0003 0.0023 -0.0037 0.0241 0.0033 0.0000 0.0190 Orbital 8 9 10 1 B :dxy -0.1779 0.3424 0.0259 2 B :dxy 1.1145 5.3478 -1.3647 3 B :dxy -0.0354 -0.5043 0.0530 4 B :fxyz 0.6950 -0.0650 0.1317 5 B :fxyz 0.1372 -0.0527 -0.3918 6 B :g500 -0.1900 -0.6824 0.1295 7 B :g500 -0.1900 -0.6824 0.1295 8 B :g500 0.5549 -0.7180 0.1320 9 F :dxy 0.0284 -0.0233 -0.2407 10 F :dxy 0.0298 -0.0150 0.0290 11 F :dxy -0.9850 0.1987 1.0788 12 F :fxyz -0.0000 0.0056 0.0200 13 F :fxyz -0.0771 -0.1087 -0.2604 14 F :g500 0.0234 -0.0158 -0.1519 15 F :g500 0.0234 -0.0158 -0.1519 16 F :g500 -0.0109 -0.0051 -0.1555 Total CPU time used in SIRIUS : 2.46 seconds Total wall time used in SIRIUS : 0.89 seconds Date and time (Linux) : Wed Jan 22 09:41:28 2020 Host name : nazare013.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 : -124.4705016888741653 Iter. 1: Coupled cluster CC2 energy : -124.4704049311201999 Iter. 2: Coupled cluster CC2 energy : -124.4732368431075429 Iter. 3: Coupled cluster CC2 energy : -124.4737803620487426 Iter. 4: Coupled cluster CC2 energy : -124.4736922243466779 Iter. 5: Coupled cluster CC2 energy : -124.4736881555018329 Iter. 6: Coupled cluster CC2 energy : -124.4736941760778848 Iter. 7: Coupled cluster CC2 energy : -124.4736943156194116 Iter. 8: Coupled cluster CC2 energy : -124.4736941232316525 Iter. 9: Coupled cluster CC2 energy : -124.4736941288659295 CC2 energy converged to within 0.10D-07 is -124.473694128866 Final 2-norm of the CC vector function: 9.91081042D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0561619549 Total MP2 energy: -124.4705016889 Total CC2 energy: -124.4736941289 +--------------------------------------------+ ! 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 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3016235053 8.2075930881 2 0.3492247579 9.5028890625 3 0.5022689775 13.6674341248 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.172070623615483 @@ 1 2 -124.124469370978474 @@ 1 3 -123.971425151319337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2376 % Double Excitation Contribution : 2.7624 % ||T1||/||T2|| : 5.9330 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 | | 0.956885 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.082698 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.039175 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.040920 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.050848 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.036000 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.036000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5357 % Double Excitation Contribution : 2.4643 % ||T1||/||T2|| : 6.2913 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 | | 0.207924 | | 1 1 | 2 5 | 222 | | 0.958113 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.068440 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.075993 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.039338 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.039177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1367 % Double Excitation Contribution : 2.8633 % ||T1||/||T2|| : 5.8245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.971363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.048697 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.062066 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.040920 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.042151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197116 Printed all double excitations greater than 0.033843 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2726924766 7.4203397508 2 0.3161547768 8.6030091018 3 0.4659420136 12.6789271505 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.201001652307482 @@ 1 2 -124.157539352047351 @@ 1 3 -124.007752115307582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4628 % Double Excitation Contribution (+/-): 0.1048 % / 0.4324 % ||T1||/||T2|| : 13.6068 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 | | 0.948144 | | 1 1 | 3 5 | 223 | | -0.216558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023945 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.020799 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019003 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.017666 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.015877 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.015877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5549 % Double Excitation Contribution (+/-): 0.0588 % / 0.3863 % ||T1||/||T2|| : 14.9551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.966358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.031631 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.016077 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.015646 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.199554 Printed all double excitations greater than 0.013344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3399 % Double Excitation Contribution (+/-): 0.1156 % / 0.5444 % ||T1||/||T2|| : 12.2678 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 | | 0.241156 | | 1 1 | 3 5 | 223 | | 0.937609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.016848 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.039487 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.018768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016249 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2625441176 7.1441888555 2 0.3829840234 10.4215254067 3 0.5649955285 15.3743104025 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.211150011286520 @@ 2 2 -124.090710105476830 @@ 2 3 -123.908698600381854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9078 % Double Excitation Contribution : 3.0922 % ||T1||/||T2|| : 5.5982 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 | | 0.930506 | | 2 1 | 2 5 | 126 | | 0.303041 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.069918 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.047832 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.053275 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.036391 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.036391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1702 % Double Excitation Contribution : 2.8298 % ||T1||/||T2|| : 5.8599 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 | | -0.304460 | | 2 1 | 2 5 | 126 | | 0.912461 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.075362 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.068340 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.037541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197150 Printed all double excitations greater than 0.033644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3135 % Double Excitation Contribution : 3.6865 % ||T1||/||T2|| : 5.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.967241 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.061954 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.039239 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.066075 | | 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | -0.059361 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.048210 | | 1 1 2 1 | 45 24 1 4 | 200 189 | 42688 | 0.040008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038401 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1664235209 4.5286143690 2 0.3548059942 9.6547622291 3 0.5588380162 15.2067559690 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.307270607958486 @@ 2 2 -124.118888134633508 @@ 2 3 -123.914856112702694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6873 % Double Excitation Contribution (+/-): 0.0608 % / 0.2519 % ||T1||/||T2|| : 17.8549 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 | | 0.785329 | | 2 1 | 2 5 | 126 | | 0.599938 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.016137 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.013313 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.011802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199687 Printed all double excitations greater than 0.011184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3881 % Double Excitation Contribution (+/-): 0.0844 % / 0.5275 % ||T1||/||T2|| : 12.7449 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 | | -0.606120 | | 2 1 | 2 5 | 126 | | 0.764770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027945 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.019938 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016720 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.019343 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.018944 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4033 % Double Excitation Contribution (+/-): 0.0959 % / 0.5008 % ||T1||/||T2|| : 12.9070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.980245 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.027579 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.023927 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.017578 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.017122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015449 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2625441176 7.1441888555 2 0.3829840234 10.4215254067 3 0.5649955285 15.3743104025 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.211150011286506 @@ 3 2 -124.090710105476759 @@ 3 3 -123.908698600381697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9078 % Double Excitation Contribution : 3.0922 % ||T1||/||T2|| : 5.5982 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 | | 0.930506 | | 3 1 | 2 5 | 126 | | 0.303041 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.069918 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.047832 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.053275 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.036391 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.036391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1702 % Double Excitation Contribution : 2.8298 % ||T1||/||T2|| : 5.8599 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 | | -0.304460 | | 3 1 | 2 5 | 126 | | 0.912461 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.075362 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.068340 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.037541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197150 Printed all double excitations greater than 0.033644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3135 % Double Excitation Contribution : 3.6865 % ||T1||/||T2|| : 5.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.967241 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.061954 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.039239 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.066075 | | 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | -0.059361 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.048210 | | 1 1 3 1 | 29 24 1 4 | 200 189 | 42688 | 0.040008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038401 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1664235209 4.5286143690 2 0.3548059942 9.6547622291 3 0.5588380162 15.2067559690 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.307270607958486 @@ 3 2 -124.118888134633409 @@ 3 3 -123.914856112702552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6873 % Double Excitation Contribution (+/-): 0.0608 % / 0.2519 % ||T1||/||T2|| : 17.8549 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 | | 0.785329 | | 3 1 | 2 5 | 126 | | 0.599938 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.016137 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.013313 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.011802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199687 Printed all double excitations greater than 0.011184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3881 % Double Excitation Contribution (+/-): 0.0844 % / 0.5275 % ||T1||/||T2|| : 12.7449 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 | | -0.606120 | | 3 1 | 2 5 | 126 | | 0.764770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027945 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.019938 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016720 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.019343 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.018944 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4033 % Double Excitation Contribution (+/-): 0.0959 % / 0.5008 % ||T1||/||T2|| : 12.9070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.980245 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.027579 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.023927 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.017578 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.017122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015449 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4909242030 13.3587271057 2 0.6091657041 16.5762420213 3 0.6106911130 16.6177505102 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.982769925871239 @@ 4 2 -123.864528424783785 @@ 4 3 -123.863003015839439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8086 % Double Excitation Contribution : 4.1914 % ||T1||/||T2|| : 4.7810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.975569 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.096567 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.052546 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.052546 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.043892 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.074398 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.047656 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.060354 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.044199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.195764 Printed all double excitations greater than 0.040946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4312 % Double Excitation Contribution : 4.5688 % ||T1||/||T2|| : 4.5703 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 | | 0.572092 | | 2 3 | 2 1 | 113 | | 0.360560 | | 3 2 | 1 1 | 81 | | -0.572150 | | 3 2 | 2 1 | 82 | | -0.360587 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.009470 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.009472 | | 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | 0.008957 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.016201 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014122 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.008957 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.016200 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.014121 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.016201 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.014122 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.008956 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.016200 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014121 | | 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | 0.008956 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.008555 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013551 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.015107 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | 0.011861 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.019729 | | 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | -0.010736 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.014567 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.013781 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.010165 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008556 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.010011 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.017070 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.009918 | | 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | 0.010731 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.038268 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.030247 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.027753 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.022173 | | 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | -0.013366 | | 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | 0.010520 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.010501 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.020429 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.022824 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015292 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.014949 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.021295 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.022824 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.013757 | | 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | 0.012972 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.011497 | | 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.010868 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.008555 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010010 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.017068 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.009917 | | 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.010729 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.038264 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.030244 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.027749 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.022170 | | 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | 0.013364 | | 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | -0.010519 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.010500 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.015516 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.010459 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.012186 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.011499 | | 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.010870 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013549 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.015105 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.011860 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.019727 | | 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | 0.010734 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.014566 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.038264 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.031109 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.030620 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.025523 | | 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | 0.014057 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | -0.012351 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.021293 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.022822 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.013756 | | 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | -0.012972 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.008556 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.038268 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.031113 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.030623 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.025526 | | 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | -0.014059 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | 0.012353 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.015518 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.010459 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.012187 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.013779 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.010165 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.020428 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.022822 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015291 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | -0.014949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195378 Printed all double excitations greater than 0.008550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8944 % Double Excitation Contribution : 5.1056 % ||T1||/||T2|| : 4.3112 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 | | 0.574268 | | 2 3 | 2 1 | 113 | | 0.356310 | | 3 2 | 1 1 | 81 | | 0.574212 | | 3 2 | 2 1 | 82 | | 0.356264 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 14075 | -0.009651 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.033447 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.024320 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.024323 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.016423 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.016153 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.014102 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.012755 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.012011 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.012753 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.012009 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.016155 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014104 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.013685 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.015246 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.011980 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.019894 | | 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | 0.010824 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.014687 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.014080 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.010202 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010029 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.017363 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.009981 | | 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | -0.010861 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.039704 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.031477 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027954 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.021942 | | 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | 0.013082 | | 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | -0.010533 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | 0.010419 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.024662 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.025117 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.015786 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.015147 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.022506 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.025024 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.013634 | | 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.013226 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.011601 | | 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.010950 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010030 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.017365 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.009982 | | 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.010862 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.039708 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.031481 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.027956 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.021944 | | 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | 0.013082 | | 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | -0.010534 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.010421 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.015443 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.010397 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.012105 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.011600 | | 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | 0.010949 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013686 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.015248 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.011981 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.019895 | | 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | 0.010824 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.014688 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.044390 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.034554 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031685 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.026131 | | 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | 0.014325 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | -0.012486 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.022509 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.025027 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.013637 | | 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | -0.013229 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.044386 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.034551 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031682 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.026129 | | 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | 0.014324 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.012485 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.015441 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.010395 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.012104 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.014081 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.010203 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024666 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.025120 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015789 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | -0.015149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194828 Printed all double excitations greater than 0.009038 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no.*** 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 0.4789589052 13.0331347898 2 0.5947078200 16.1828229833 3 0.6082831717 16.5522270944 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.994735223681445 @@ 4 2 -123.878986308844318 @@ 4 3 -123.865410957134159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5036 % Double Excitation Contribution (+/-): 0.0729 % / 0.4235 % ||T1||/||T2|| : 14.1584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.986567 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027656 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.021427 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.017937 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.017934 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.015717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5680 % Double Excitation Contribution (+/-): 0.3817 % / 1.0503 % ||T1||/||T2|| : 8.2965 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 | | 0.565201 | | 2 3 | 2 1 | 113 | | 0.375873 | | 3 2 | 1 1 | 81 | | 0.565226 | | 3 2 | 2 1 | 82 | | 0.375880 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005523 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005488 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.006051 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005993 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008794 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007673 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008792 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007673 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.006053 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005994 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.006110 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.006546 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006302 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.007306 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.005318 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.005737 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008851 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.009587 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | 0.005096 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | -0.005224 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | 0.006542 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.007097 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.006285 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.006377 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.008029 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004832 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004874 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.007852 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.008072 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.006051 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.004814 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.005189 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.015728 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.013119 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011651 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013024 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.009638 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.010554 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | 0.007501 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | -0.006429 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | 0.005093 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.005413 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009871 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010455 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007879 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.007511 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.008725 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010377 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.005870 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006745 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | 0.006493 | | 4 1 1 1 | 14 30 4 4 | 62 195 | (+) 78686 | 0.005341 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004993 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.005594 | | 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | -0.005312 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004875 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.007853 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.008073 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.006050 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.004813 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.005189 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.015728 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.013116 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013021 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.010553 | | 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | -0.006430 | | 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | 0.005094 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.005413 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.007299 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007733 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007615 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.005199 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005493 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.006151 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.006190 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011648 | | 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | -0.005871 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004992 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005592 | | 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | -0.005311 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.006109 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.006545 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006300 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.007304 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.005317 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.005736 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008852 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.009588 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | 0.005097 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | -0.005225 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | 0.006543 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.007098 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.018017 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.014603 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.014847 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.012604 | | 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | -0.007037 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006058 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.008726 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.010377 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006746 | | 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | 0.006493 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.018017 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.014606 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.014851 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.012606 | | 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | -0.007036 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.006057 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.007296 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007732 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007614 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.005199 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005493 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.006151 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.006190 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.006288 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.006382 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.008032 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.004834 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.009871 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.010455 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007879 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.007511 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.009637 | | 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | -0.007502 | | 3 2 2 2 | 8 5 1 1 | 88 280 | (+) 90782 | -0.005341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.004787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3349 % Double Excitation Contribution (+/-): 0.4209 % / 1.2442 % ||T1||/||T2|| : 7.6848 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 | | -0.581136 | | 2 3 | 2 1 | 113 | | -0.365024 | | 3 2 | 1 1 | 81 | | 0.581361 | | 3 2 | 2 1 | 82 | | 0.365126 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.017450 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.012340 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.012316 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.008163 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.006521 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.006231 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.006521 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.006229 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.006520 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.006231 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006520 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.006230 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.006417 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.006882 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006637 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.007673 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.005558 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.006025 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.009269 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.010018 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | 0.005306 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | -0.005450 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | 0.006825 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.007397 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.006749 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.006994 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.008437 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.008364 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.008670 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.006274 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.005451 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.017060 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.014246 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.012826 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013666 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.010335 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.010842 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | 0.008191 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | -0.006511 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | 0.005283 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.005311 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.011879 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.011599 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.008060 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.007549 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.009226 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.011511 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.006120 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006627 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | 0.006574 | | 4 1 1 1 | 14 30 4 4 | 62 195 | (+) 78686 | 0.005701 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005205 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005837 | | 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | 0.005518 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.008362 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.008668 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006271 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | -0.005448 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.017055 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.014240 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013658 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010837 | | 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | 0.006509 | | 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | -0.005282 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.005310 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.007444 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007863 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.007682 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.005296 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.005454 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.006174 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.006158 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012820 | | 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.006121 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.005206 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005839 | | 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | -0.005519 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006414 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006879 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006633 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007669 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.005554 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.006022 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.009265 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.010014 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | -0.005304 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | 0.005449 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.006823 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.007396 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.021788 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.016893 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015974 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.013372 | | 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | 0.007411 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.006332 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009225 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.011509 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006627 | | 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | -0.006573 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.021793 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.016900 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015982 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.013378 | | 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | -0.007413 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.006333 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.007445 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007864 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007683 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.005297 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005455 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.006175 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.006159 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006747 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.006993 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.008437 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.011878 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.011598 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.008060 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007548 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.010329 | | 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | 0.008189 | | 3 2 2 2 | 8 5 1 1 | 88 280 | (+) 90782 | 0.005700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.005162 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 : -124.4736941288659295 Iter. 1: Coupled cluster CCSD energy : -124.4751943965338938 Iter. 2: Coupled cluster CCSD energy : -124.4824258363879750 Iter. 3: Coupled cluster CCSD energy : -124.4825104141036718 Iter. 4: Coupled cluster CCSD energy : -124.4821889301695137 Iter. 5: Coupled cluster CCSD energy : -124.4822214029234431 Iter. 6: Coupled cluster CCSD energy : -124.4822183142916856 Iter. 7: Coupled cluster CCSD energy : -124.4822180357700319 Iter. 8: Coupled cluster CCSD energy : -124.4822181540369428 Iter. 9: Coupled cluster CCSD energy : -124.4822182696109394 Iter. 10: Coupled cluster CCSD energy : -124.4822182555633958 Iter. 11: Coupled cluster CCSD energy : -124.4822182621420268 CCSD energy converged to within 0.10D-07 is -124.482218262142 Final 2-norm of the CC vector function: 6.66099953D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0561619549 Total RSTAR energy: -124.4736941289 Total CCSD energy: -124.4822182621 +--------------------------------------------+ ! 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 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 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 0.3021088240 8.2207992827 2 0.3474727813 9.4552153552 3 0.5000603422 13.6073340988 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.180109438157402 @@ 1 2 -124.134745480816179 @@ 1 3 -123.982157919976416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5628 % Double Excitation Contribution : 4.4372 % ||T1||/||T2|| : 4.6407 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 | | 0.951175 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.091614 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.051777 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.069520 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.067223 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049404 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.044616 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.044616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.195512 Printed all double excitations greater than 0.042130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2519 % Double Excitation Contribution : 4.7481 % ||T1||/||T2|| : 4.4789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.950186 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.090236 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.092900 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.057706 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.067057 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.045825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195194 Printed all double excitations greater than 0.043580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6529 % Double Excitation Contribution : 7.3471 % ||T1||/||T2|| : 3.5512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.948430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.084714 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.055738 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.077222 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.103460 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.077222 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.103460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.192513 Printed all double excitations greater than 0.054211 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 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 0.2753077326 7.4915044867 2 0.3186284052 8.6703199547 3 0.4671745907 12.7124672812 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.206910529579801 @@ 1 2 -124.163589856919927 @@ 1 3 -124.015043671422788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1406 % Double Excitation Contribution (+/-): 0.1183 % / 0.7411 % ||T1||/||T2|| : 10.7408 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 | | 0.949669 | | 1 1 | 3 5 | 223 | | -0.214389 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.029633 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.026262 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023563 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.026825 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020642 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2114 % Double Excitation Contribution (+/-): 0.0591 % / 0.7295 % ||T1||/||T2|| : 11.2162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.967663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040748 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026079 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022652 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.026955 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9328 % Double Excitation Contribution (+/-): 0.1242 % / 0.9430 % ||T1||/||T2|| : 9.6281 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 | | 0.232837 | | 1 1 | 3 5 | 223 | | 0.938286 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.050495 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.025153 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020661 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 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 0.2615734134 7.1177746507 2 0.3828848169 10.4188258619 3 0.5561557653 15.1337682097 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.220644848757431 @@ 2 2 -124.099333445203243 @@ 2 3 -123.926062496858464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8199 % Double Excitation Contribution : 5.1801 % ||T1||/||T2|| : 4.2784 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 | | 0.919053 | | 2 1 | 2 5 | 126 | | 0.303719 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.088847 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.057929 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.075491 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.049730 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8110 % Double Excitation Contribution : 5.1890 % ||T1||/||T2|| : 4.2745 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 | | -0.297588 | | 2 1 | 2 5 | 126 | | 0.899943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.047535 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.086754 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.105388 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.060337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.194742 Printed all double excitations greater than 0.045559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3442 % Double Excitation Contribution : 13.6558 % ||T1||/||T2|| : 2.5145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.908029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.178480 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.076560 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.086584 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.174232 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.078545 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.085696 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.076844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.185843 Printed all double excitations greater than 0.073908 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 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 0.1695202861 4.6128816368 2 0.3554195351 9.6714575256 3 0.5575991109 15.1730436417 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.312697976029042 @@ 2 2 -124.126798727032849 @@ 2 3 -123.924619151247995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4761 % Double Excitation Contribution (+/-): 0.0640 % / 0.4600 % ||T1||/||T2|| : 13.7793 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 | | 0.785689 | | 2 1 | 2 5 | 126 | | 0.597758 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023856 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.018046 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.015560 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9213 % Double Excitation Contribution (+/-): 0.0927 % / 0.9861 % ||T1||/||T2|| : 9.5760 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 | | -0.601568 | | 2 1 | 2 5 | 126 | | 0.765183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.041869 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.027989 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027416 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.021150 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023058 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.022459 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5965 % Double Excitation Contribution (+/-): 0.1050 % / 1.2985 % ||T1||/||T2|| : 8.3815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.978232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031623 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.026383 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.024036 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.039072 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.035116 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027394 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.026787 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.024982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023694 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 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 0.2615734134 7.1177746507 2 0.3828848169 10.4188258619 3 0.5561557653 15.1337682097 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.220644848757445 @@ 3 2 -124.099333445203385 @@ 3 3 -123.926062496858506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8199 % Double Excitation Contribution : 5.1801 % ||T1||/||T2|| : 4.2784 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 | | 0.919053 | | 3 1 | 2 5 | 126 | | 0.303719 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.088847 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.057929 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.075491 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.049730 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8110 % Double Excitation Contribution : 5.1890 % ||T1||/||T2|| : 4.2745 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 | | -0.297588 | | 3 1 | 2 5 | 126 | | 0.899943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.047535 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.086754 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.105388 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.060337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.194742 Printed all double excitations greater than 0.045559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3442 % Double Excitation Contribution : 13.6558 % ||T1||/||T2|| : 2.5145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.908029 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.178480 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.076560 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.086584 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.174232 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.078545 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.085696 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.076844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.185843 Printed all double excitations greater than 0.073908 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 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 0.1695202861 4.6128816368 2 0.3554195351 9.6714575256 3 0.5575991109 15.1730436417 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.312697976029042 @@ 3 2 -124.126798727032977 @@ 3 3 -123.924619151248095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4761 % Double Excitation Contribution (+/-): 0.0640 % / 0.4600 % ||T1||/||T2|| : 13.7793 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 | | 0.785689 | | 3 1 | 2 5 | 126 | | 0.597758 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023856 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.018046 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.015560 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9213 % Double Excitation Contribution (+/-): 0.0927 % / 0.9861 % ||T1||/||T2|| : 9.5760 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 | | -0.601568 | | 3 1 | 2 5 | 126 | | 0.765183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.041869 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.027989 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027416 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.021150 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023058 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.022459 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5965 % Double Excitation Contribution (+/-): 0.1050 % / 1.2985 % ||T1||/||T2|| : 8.3815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.978232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031623 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.026383 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.024036 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.039072 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.035116 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027394 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.026787 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.024982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023694 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 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 0.4614343946 12.5562686003 2 0.5618190672 15.2878744943 3 0.6105857939 16.6148846307 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.020783867498025 @@ 4 2 -123.920399194933850 @@ 4 3 -123.871632468250866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.4774 % Double Excitation Contribution : 34.5226 % ||T1||/||T2|| : 1.3772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.796999 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.333938 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.282727 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.282727 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.202657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.161836 Printed all double excitations greater than 0.117512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.7310 % Double Excitation Contribution : 54.2690 % ||T1||/||T2|| : 0.9180 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 | | 0.231556 | | 2 3 | 2 1 | 113 | | 0.141340 | | 3 2 | 1 1 | 81 | | 0.231556 | | 3 2 | 2 1 | 82 | | 0.141340 | | 4 1 | 1 5 | 65 | | 0.549709 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.432995 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.353246 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.353246 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.189846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.135249 Printed all double excitations greater than 0.147335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9161 % Double Excitation Contribution : 7.0839 % ||T1||/||T2|| : 3.6217 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 | | 0.559124 | | 2 3 | 2 1 | 113 | | 0.360057 | | 3 2 | 1 1 | 81 | | -0.559124 | | 3 2 | 2 1 | 82 | | -0.360057 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.093112 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.093112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.192786 Printed all double excitations greater than 0.053231 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 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 0.4782058173 13.0126422253 2 0.5091017850 13.8533642725 3 0.5945111037 16.1774700600 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.004012444865978 @@ 4 2 -123.973116477182216 @@ 4 3 -123.887707158436683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9093 % Double Excitation Contribution (+/-): 0.0850 % / 1.0057 % ||T1||/||T2|| : 9.5229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.984660 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.022144 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.022144 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.041528 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.032428 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.030712 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.027596 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0562 % Double Excitation Contribution (+/-): 0.4784 % / 77.4654 % ||T1||/||T2|| : 0.5320 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 | | 0.270161 | | 2 3 | 2 1 | 113 | | 0.183361 | | 3 2 | 1 1 | 81 | | -0.270161 | | 3 2 | 2 1 | 82 | | -0.183361 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.514075 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.436102 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.436102 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.295421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.093928 Printed all double excitations greater than 0.176572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0329 % Double Excitation Contribution (+/-): 0.3576 % / 1.6095 % ||T1||/||T2|| : 7.0595 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 | | 0.558190 | | 2 3 | 2 1 | 113 | | 0.380223 | | 3 2 | 1 1 | 81 | | 0.558190 | | 3 2 | 2 1 | 82 | | 0.380223 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.039948 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.039948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028051 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 : -124.4822182621420268 Iter. 1: Coupled cluster CC3 energy : -124.4937875452280878 Iter. 2: Coupled cluster CC3 energy : -124.4936568577340523 Iter. 3: Coupled cluster CC3 energy : -124.4940728286138096 Iter. 4: Coupled cluster CC3 energy : -124.4941661706352676 Iter. 5: Coupled cluster CC3 energy : -124.4941492268717838 Iter. 6: Coupled cluster CC3 energy : -124.4941503729093881 Iter. 7: Coupled cluster CC3 energy : -124.4941508034076634 Iter. 8: Coupled cluster CC3 energy : -124.4941506473399500 Iter. 9: Coupled cluster CC3 energy : -124.4941506600201677 Iter. 10: Coupled cluster CC3 energy : -124.4941506571579026 CC3 energy converged to within 0.10D-07 is -124.494150657158 Final 2-norm of the CC vector function: 2.78946747D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0561619549 Total RSTAR energy: -124.4822182621 Total CC3 energy: -124.4941506572 +--------------------------------------------+ ! 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 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.500060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2976197633 8.0986457290 2 0.3450023624 9.3879918370 3 0.4929250132 13.4131719213 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.196530893808983 @@ 1 2 -124.149148294744663 @@ 1 3 -124.001225643942519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7037 % Double Excitation Contribution : 5.2963 % ||T1||/||T2|| : 4.2286 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 | | 0.945838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101895 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.052154 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071718 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074468 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049346 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.053965 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.053965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5823 % Double Excitation Contribution : 5.4177 % ||T1||/||T2|| : 4.1783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.947508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095697 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.096109 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059720 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.068685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.194507 Printed all double excitations greater than 0.046552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3335 % Double Excitation Contribution : 17.6665 % ||T1||/||T2|| : 2.1588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.892382 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.148162 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.206386 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.148162 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.206386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.181476 Printed all double excitations greater than 0.084063 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.492925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297634 8.099032 2 0.345010 9.388204 3 0.492947 13.413759 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.001204052767307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7037 % Double Excitation Contribution : 5.2963 % ||T1||/||T2|| : 4.2286 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 | | 0.945843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101895 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.052157 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071719 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074468 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049346 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.053965 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.053965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5823 % Double Excitation Contribution : 5.4177 % ||T1||/||T2|| : 4.1783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.947509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095698 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.096109 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059720 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.068685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.194507 Printed all double excitations greater than 0.046552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3334 % Double Excitation Contribution : 17.6666 % ||T1||/||T2|| : 2.1588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.892381 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.148162 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.206386 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.148162 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.206386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.181476 Printed all double excitations greater than 0.084063 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298014 8.109369 2 0.345211 9.393669 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298013 8.109360 2 0.345211 9.393664 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.148939851933520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7552 % Double Excitation Contribution : 5.2448 % ||T1||/||T2|| : 4.2505 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 | | 0.946191 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101202 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.052111 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071597 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074045 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049378 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.053432 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.053432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.194685 Printed all double excitations greater than 0.045803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6152 % Double Excitation Contribution : 5.3848 % ||T1||/||T2|| : 4.1918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.947641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095340 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.095915 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059622 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.068618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.194541 Printed all double excitations greater than 0.046410 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298126 8.112423 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298126 8.112418 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.196024782956613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7694 % Double Excitation Contribution : 5.2306 % ||T1||/||T2|| : 4.2566 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 | | 0.946268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101002 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.052089 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071583 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.073931 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049393 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.053286 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.053286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.194699 Printed all double excitations greater than 0.045741 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 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= 0.467175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2717628713 7.3950439057 2 0.3172541212 8.6329237830 3 0.4640662463 12.6278849269 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.222387785831700 @@ 1 2 -124.176896536002104 @@ 1 3 -124.030084410861178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9573 % Double Excitation Contribution (+/-): 0.1527 % / 0.8900 % ||T1||/||T2|| : 9.7420 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 | | 0.951405 | | 1 1 | 3 5 | 223 | | -0.209625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.032230 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028140 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024603 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027487 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024968 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0911 % Double Excitation Contribution (+/-): 0.0739 % / 0.8350 % ||T1||/||T2|| : 10.4416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.969913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043434 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026616 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024358 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.027485 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7089 % Double Excitation Contribution (+/-): 0.1560 % / 1.1352 % ||T1||/||T2|| : 8.7437 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 | | 0.221347 | | 1 1 | 3 5 | 223 | | 0.941013 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.055196 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026300 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022726 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.464066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271767 7.395163 2 0.317256 8.632974 3 0.464069 12.627971 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.030081237429400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9573 % Double Excitation Contribution (+/-): 0.1527 % / 0.8900 % ||T1||/||T2|| : 9.7421 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 | | 0.951403 | | 1 1 | 3 5 | 223 | | -0.209627 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.032229 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028140 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024602 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027487 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024968 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0911 % Double Excitation Contribution (+/-): 0.0739 % / 0.8350 % ||T1||/||T2|| : 10.4416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.969912 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043434 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026617 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024358 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.027485 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7089 % Double Excitation Contribution (+/-): 0.1560 % / 1.1352 % ||T1||/||T2|| : 8.7437 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 | | 0.221354 | | 1 1 | 3 5 | 223 | | 0.941011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.055196 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026300 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022726 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272087 7.403856 2 0.317419 8.637397 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272087 7.403851 2 0.317418 8.637395 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.176732230240944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9668 % Double Excitation Contribution (+/-): 0.1510 % / 0.8822 % ||T1||/||T2|| : 9.7871 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 | | 0.951317 | | 1 1 | 3 5 | 223 | | -0.209865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.032056 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028043 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024560 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027468 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024735 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0969 % Double Excitation Contribution (+/-): 0.0732 % / 0.8299 % ||T1||/||T2|| : 10.4753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.969803 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043279 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026597 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024274 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.027451 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019006 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272176 7.406298 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.221974202045388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9690 % Double Excitation Contribution (+/-): 0.1506 % / 0.8804 % ||T1||/||T2|| : 9.7978 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 | | 0.951323 | | 1 1 | 3 5 | 223 | | -0.209895 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.032017 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028007 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024539 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027465 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024692 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020307 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 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= 0.556156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2589014488 7.0450667958 2 0.3803510930 10.3498797256 3 0.5478893677 14.9088280885 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.235249208356890 @@ 2 2 -124.113799564182571 @@ 2 3 -123.946261289477903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0488 % Double Excitation Contribution : 5.9512 % ||T1||/||T2|| : 3.9753 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 | | 0.917577 | | 2 1 | 2 5 | 126 | | 0.295643 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.099252 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.060296 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079969 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.053768 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193957 Printed all double excitations greater than 0.048790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8645 % Double Excitation Contribution : 6.1355 % ||T1||/||T2|| : 3.9113 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 | | -0.288366 | | 2 1 | 2 5 | 126 | | 0.898088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050687 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.098129 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.115518 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.063232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.193767 Printed all double excitations greater than 0.049540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6716 % Double Excitation Contribution : 24.3284 % ||T1||/||T2|| : 1.7636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.848304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.167893 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.228507 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.178305 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.225461 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.105504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.173979 Printed all double excitations greater than 0.098648 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258917 7.045482 2 0.380365 10.350261 3 0.547924 14.909777 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.946226421986751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0494 % Double Excitation Contribution : 5.9506 % ||T1||/||T2|| : 3.9755 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 | | 0.917576 | | 2 1 | 2 5 | 126 | | 0.295658 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.099231 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.060311 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079965 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.053759 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193958 Printed all double excitations greater than 0.048788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8645 % Double Excitation Contribution : 6.1355 % ||T1||/||T2|| : 3.9113 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 | | -0.288360 | | 2 1 | 2 5 | 126 | | 0.898090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050687 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.098119 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.115525 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.063234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.193767 Printed all double excitations greater than 0.049540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7143 % Double Excitation Contribution : 24.2857 % ||T1||/||T2|| : 1.7657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.848550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.167581 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.228358 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.177965 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.225260 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.105450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.174028 Printed all double excitations greater than 0.098561 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259243 7.054349 2 0.380668 10.358517 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259242 7.054335 2 0.380668 10.358504 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.113482613787923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0942 % Double Excitation Contribution : 5.9058 % ||T1||/||T2|| : 3.9915 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 | | 0.917729 | | 2 1 | 2 5 | 126 | | 0.295963 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.098578 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.060165 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079751 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.053542 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194004 Printed all double excitations greater than 0.048604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9230 % Double Excitation Contribution : 6.0770 % ||T1||/||T2|| : 3.9314 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 | | -0.288594 | | 2 1 | 2 5 | 126 | | 0.898309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050547 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.097204 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.114915 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.063105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.193828 Printed all double excitations greater than 0.049303 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259455 7.060117 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259454 7.060109 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.234696428099369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1219 % Double Excitation Contribution : 5.8781 % ||T1||/||T2|| : 4.0015 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 | | 0.917852 | | 2 1 | 2 5 | 126 | | 0.296079 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.098175 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.060110 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079615 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.053411 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194033 Printed all double excitations greater than 0.048489 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 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= 0.557599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1692882619 4.6065679371 2 0.3529278527 9.6036553972 3 0.5543026341 15.0833419456 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.324862395247294 @@ 2 2 -124.141222804497019 @@ 2 3 -123.939848023040639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3834 % Double Excitation Contribution (+/-): 0.0757 % / 0.5408 % ||T1||/||T2|| : 12.6959 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 | | 0.789210 | | 2 1 | 2 5 | 126 | | 0.592689 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026820 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.018776 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016682 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.018535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7292 % Double Excitation Contribution (+/-): 0.1196 % / 1.1512 % ||T1||/||T2|| : 8.8144 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 | | -0.596237 | | 2 1 | 2 5 | 126 | | 0.768250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.024874 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.046424 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029060 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028999 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023939 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.023519 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5729 % Double Excitation Contribution (+/-): 0.1420 % / 2.2851 % ||T1||/||T2|| : 6.3404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.974449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.058179 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.046727 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.050527 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.035238 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040639 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.039265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031158 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169291 4.606649 2 0.352931 9.603738 3 0.554306 15.083429 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.939844825346114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3834 % Double Excitation Contribution (+/-): 0.0757 % / 0.5408 % ||T1||/||T2|| : 12.6959 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 | | 0.789208 | | 2 1 | 2 5 | 126 | | 0.592692 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026820 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.018776 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016682 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.018535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7292 % Double Excitation Contribution (+/-): 0.1196 % / 1.1512 % ||T1||/||T2|| : 8.8144 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 | | -0.596237 | | 2 1 | 2 5 | 126 | | 0.768249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.024874 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.046424 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029060 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028999 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023939 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.023519 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5729 % Double Excitation Contribution (+/-): 0.1420 % / 2.2851 % ||T1||/||T2|| : 6.3404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.974450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.058179 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.046727 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.050527 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.035238 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040639 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.039265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031159 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169532 4.613202 2 0.353268 9.612898 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169532 4.613195 2 0.353267 9.612891 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.140883414421580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3887 % Double Excitation Contribution (+/-): 0.0751 % / 0.5362 % ||T1||/||T2|| : 12.7509 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 | | 0.789018 | | 2 1 | 2 5 | 126 | | 0.592987 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026627 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.018713 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016637 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.018449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7429 % Double Excitation Contribution (+/-): 0.1177 % / 1.1395 % ||T1||/||T2|| : 8.8626 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 | | -0.596521 | | 2 1 | 2 5 | 126 | | 0.768119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.024562 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.046164 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028992 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028931 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023820 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.023417 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022424 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169727 4.618499 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169727 4.618495 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.324424074585366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3930 % Double Excitation Contribution (+/-): 0.0746 % / 0.5324 % ||T1||/||T2|| : 12.7958 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 | | 0.788935 | | 2 1 | 2 5 | 126 | | 0.593142 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026477 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.018669 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016600 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.018387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015583 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 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= 0.556156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2589014488 7.0450667958 2 0.3803510930 10.3498797256 3 0.5478893677 14.9088280885 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.235249208356890 @@ 3 2 -124.113799564182543 @@ 3 3 -123.946261289477917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0488 % Double Excitation Contribution : 5.9512 % ||T1||/||T2|| : 3.9753 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 | | 0.917577 | | 3 1 | 2 5 | 126 | | 0.295643 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.099252 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.060296 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079969 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.053768 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193957 Printed all double excitations greater than 0.048790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8645 % Double Excitation Contribution : 6.1355 % ||T1||/||T2|| : 3.9113 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 | | -0.288366 | | 3 1 | 2 5 | 126 | | 0.898088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050687 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.098129 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.115518 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.063232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.193767 Printed all double excitations greater than 0.049540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6716 % Double Excitation Contribution : 24.3284 % ||T1||/||T2|| : 1.7636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.848304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.167893 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.228507 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.178305 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.225461 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.105504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.173979 Printed all double excitations greater than 0.098648 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258917 7.045482 2 0.380365 10.350261 3 0.547924 14.909777 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.946226421986765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0494 % Double Excitation Contribution : 5.9506 % ||T1||/||T2|| : 3.9755 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 | | 0.917576 | | 3 1 | 2 5 | 126 | | 0.295658 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.099231 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.060311 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079965 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.053759 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193958 Printed all double excitations greater than 0.048788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8645 % Double Excitation Contribution : 6.1355 % ||T1||/||T2|| : 3.9113 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 | | -0.288360 | | 3 1 | 2 5 | 126 | | 0.898090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050687 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.098119 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.115525 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.063234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.193767 Printed all double excitations greater than 0.049540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7143 % Double Excitation Contribution : 24.2857 % ||T1||/||T2|| : 1.7657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.848550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.167581 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.228358 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.177965 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.225260 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.105450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.174028 Printed all double excitations greater than 0.098561 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259243 7.054349 2 0.380668 10.358517 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259242 7.054335 2 0.380668 10.358504 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.113482613787895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0942 % Double Excitation Contribution : 5.9058 % ||T1||/||T2|| : 3.9915 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 | | 0.917729 | | 3 1 | 2 5 | 126 | | 0.295963 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.098578 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.060165 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079751 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.053542 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194004 Printed all double excitations greater than 0.048604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9230 % Double Excitation Contribution : 6.0770 % ||T1||/||T2|| : 3.9314 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 | | -0.288594 | | 3 1 | 2 5 | 126 | | 0.898309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050547 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.097204 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.114915 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.063105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.193828 Printed all double excitations greater than 0.049303 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259455 7.060117 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259454 7.060109 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.234696428099369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1219 % Double Excitation Contribution : 5.8781 % ||T1||/||T2|| : 4.0015 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 | | 0.917852 | | 3 1 | 2 5 | 126 | | 0.296079 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.098175 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.060110 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079615 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.053411 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194033 Printed all double excitations greater than 0.048489 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 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= 0.557599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1692882619 4.6065679371 2 0.3529278527 9.6036553972 3 0.5543026341 15.0833419456 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.324862395247294 @@ 3 2 -124.141222804497005 @@ 3 3 -123.939848023040653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3834 % Double Excitation Contribution (+/-): 0.0757 % / 0.5408 % ||T1||/||T2|| : 12.6959 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 | | 0.789210 | | 3 1 | 2 5 | 126 | | 0.592689 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026820 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.018776 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016682 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.018535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7292 % Double Excitation Contribution (+/-): 0.1196 % / 1.1512 % ||T1||/||T2|| : 8.8144 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 | | -0.596237 | | 3 1 | 2 5 | 126 | | 0.768250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.024874 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.046424 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029060 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028999 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023939 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.023519 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5729 % Double Excitation Contribution (+/-): 0.1420 % / 2.2851 % ||T1||/||T2|| : 6.3404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.974449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.058179 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.046727 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.050527 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.035238 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040639 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.039265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031158 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169291 4.606649 2 0.352931 9.603738 3 0.554306 15.083429 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.939844825346142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3834 % Double Excitation Contribution (+/-): 0.0757 % / 0.5408 % ||T1||/||T2|| : 12.6959 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 | | 0.789208 | | 3 1 | 2 5 | 126 | | 0.592692 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026820 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.018776 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016682 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.018535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7292 % Double Excitation Contribution (+/-): 0.1196 % / 1.1512 % ||T1||/||T2|| : 8.8144 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 | | -0.596237 | | 3 1 | 2 5 | 126 | | 0.768249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.024874 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.046424 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029060 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028999 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023939 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.023519 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5729 % Double Excitation Contribution (+/-): 0.1420 % / 2.2851 % ||T1||/||T2|| : 6.3404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.974450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.058179 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.046727 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.050527 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.035238 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040639 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.039265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031159 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169532 4.613202 2 0.353268 9.612898 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169532 4.613195 2 0.353267 9.612891 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.140883414421566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3887 % Double Excitation Contribution (+/-): 0.0751 % / 0.5362 % ||T1||/||T2|| : 12.7509 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 | | 0.789018 | | 3 1 | 2 5 | 126 | | 0.592987 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026627 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.018713 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016637 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.018449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7429 % Double Excitation Contribution (+/-): 0.1177 % / 1.1395 % ||T1||/||T2|| : 8.8626 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 | | -0.596521 | | 3 1 | 2 5 | 126 | | 0.768119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.024562 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.046164 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028992 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028931 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023820 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.023417 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022424 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169727 4.618499 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169727 4.618495 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.324424074585366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3930 % Double Excitation Contribution (+/-): 0.0746 % / 0.5324 % ||T1||/||T2|| : 12.7958 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 | | 0.788935 | | 3 1 | 2 5 | 126 | | 0.593142 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026477 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.018669 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016600 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.018387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015583 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 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= 0.610586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4422374604 12.0338934472 2 0.5386742988 14.6580733090 3 0.6050881988 16.4652874574 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.051913196751286 @@ 4 2 -123.955476358344328 @@ 4 3 -123.889062458396836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.2041 % Double Excitation Contribution : 53.7959 % ||T1||/||T2|| : 0.9268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.662775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.429122 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.357661 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.357661 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.248633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.135947 Printed all double excitations greater than 0.146691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.9098 % Double Excitation Contribution : 45.0902 % ||T1||/||T2|| : 1.1035 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 | | 0.150445 | | 3 2 | 1 1 | 81 | | 0.150445 | | 4 1 | 1 5 | 65 | | 0.696502 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.391986 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.311783 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.311783 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.156585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.148202 Printed all double excitations greater than 0.134298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9852 % Double Excitation Contribution : 15.0148 % ||T1||/||T2|| : 2.3791 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 | | 0.540196 | | 2 3 | 2 1 | 113 | | 0.336726 | | 3 2 | 1 1 | 81 | | -0.540196 | | 3 2 | 2 1 | 82 | | -0.336726 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.190780 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.190780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.184375 Printed all double excitations greater than 0.077498 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442276 12.034936 2 0.538709 14.659017 3 0.605103 16.465687 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.889047764932116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.2330 % Double Excitation Contribution : 53.7670 % ||T1||/||T2|| : 0.9273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.663007 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.428991 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.357557 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.357557 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.248581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.135990 Printed all double excitations greater than 0.146652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.8855 % Double Excitation Contribution : 45.1145 % ||T1||/||T2|| : 1.1030 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 | | 0.150461 | | 3 2 | 1 1 | 81 | | 0.150461 | | 4 1 | 1 5 | 65 | | 0.696316 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.392106 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.311883 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.311883 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.156655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.148170 Printed all double excitations greater than 0.134335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9905 % Double Excitation Contribution : 15.0095 % ||T1||/||T2|| : 2.3796 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 | | 0.540219 | | 2 3 | 2 1 | 113 | | 0.336731 | | 3 2 | 1 1 | 81 | | -0.540219 | | 3 2 | 2 1 | 82 | | -0.336731 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.190759 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.190759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.184381 Printed all double excitations greater than 0.077484 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.538709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442732 12.047347 2 0.539137 14.670655 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442729 12.047271 2 0.539134 14.670585 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.955016556090200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.5943 % Double Excitation Contribution : 53.4057 % ||T1||/||T2|| : 0.9341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.665762 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.427097 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.356398 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.356398 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.248086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.136520 Printed all double excitations greater than 0.146158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.6650 % Double Excitation Contribution : 45.3350 % ||T1||/||T2|| : 1.0981 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 | | 0.151455 | | 3 2 | 1 1 | 81 | | 0.151455 | | 4 1 | 1 5 | 65 | | 0.694099 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.392842 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.313018 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.313018 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.157819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.147872 Printed all double excitations greater than 0.134662 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.442729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443350 12.064165 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443346 12.064061 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.050804550819194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.0921 % Double Excitation Contribution : 52.9079 % ||T1||/||T2|| : 0.9434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.669537 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.424552 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.354762 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.354762 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.247335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.137247 Printed all double excitations greater than 0.145476 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 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= 0.594511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4662747209 12.6879805768 2 0.4759724473 12.9518691372 3 0.5909935200 16.0817517381 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.027875936293057 @@ 4 2 -124.018178209844208 @@ 4 3 -123.903157137164612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8953 % Double Excitation Contribution (+/-): 0.6451 % / 87.4596 % ||T1||/||T2|| : 0.3674 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 | | 0.197819 | | 2 3 | 2 1 | 113 | | 0.135275 | | 3 2 | 1 1 | 81 | | -0.197819 | | 3 2 | 2 1 | 82 | | -0.135275 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.545930 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.460250 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.460250 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.318983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.068979 Printed all double excitations greater than 0.187728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6955 % Double Excitation Contribution (+/-): 0.1082 % / 1.1962 % ||T1||/||T2|| : 8.6983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.983865 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.026766 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.026766 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.045293 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.033563 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031919 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029312 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.027228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7493 % Double Excitation Contribution (+/-): 0.5117 % / 2.7390 % ||T1||/||T2|| : 5.4555 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 | | 0.557514 | | 2 3 | 2 1 | 113 | | 0.374330 | | 3 2 | 1 1 | 81 | | 0.557514 | | 3 2 | 2 1 | 82 | | 0.374330 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.065688 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.065688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036059 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466313 12.689027 2 0.475975 12.951946 3 0.590985 16.081527 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.903165392918666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8953 % Double Excitation Contribution (+/-): 0.6451 % / 87.4596 % ||T1||/||T2|| : 0.3674 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 | | 0.197819 | | 2 3 | 2 1 | 113 | | 0.135275 | | 3 2 | 1 1 | 81 | | -0.197819 | | 3 2 | 2 1 | 82 | | -0.135275 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.545930 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.460250 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.460250 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.318983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.068979 Printed all double excitations greater than 0.187728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6956 % Double Excitation Contribution (+/-): 0.1082 % / 1.1962 % ||T1||/||T2|| : 8.6983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.983864 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.026765 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.026765 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.045293 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.033563 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031919 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029312 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.027228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7493 % Double Excitation Contribution (+/-): 0.5117 % / 2.7390 % ||T1||/||T2|| : 5.4555 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 | | 0.557514 | | 2 3 | 2 1 | 113 | | 0.374330 | | 3 2 | 1 1 | 81 | | 0.557514 | | 3 2 | 2 1 | 82 | | 0.374330 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.065688 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.065688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036059 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467671 12.725963 2 0.476146 12.956588 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.476146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467669 12.725916 2 0.476146 12.956585 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.018004920644074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0593 % Double Excitation Contribution (+/-): 0.6374 % / 87.3033 % ||T1||/||T2|| : 0.3703 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 | | 0.199120 | | 2 3 | 2 1 | 113 | | 0.136311 | | 3 2 | 1 1 | 81 | | -0.199120 | | 3 2 | 2 1 | 82 | | -0.136311 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.544822 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.460102 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.460102 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.319147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.069453 Printed all double excitations greater than 0.187553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7031 % Double Excitation Contribution (+/-): 0.1073 % / 1.1896 % ||T1||/||T2|| : 8.7240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.983895 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.026674 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.026674 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.045128 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.033509 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031878 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029246 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.027223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022776 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467763 12.728470 Converged root to diff. -0.000094 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.026387972654859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0647 % Double Excitation Contribution (+/-): 0.6371 % / 87.2981 % ||T1||/||T2|| : 0.3704 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 | | 0.199166 | | 2 3 | 2 1 | 113 | | 0.136342 | | 3 2 | 1 1 | 81 | | -0.199166 | | 3 2 | 2 1 | 82 | | -0.136342 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.544780 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.460104 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.460104 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.319139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.069469 Printed all double excitations greater than 0.187548 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0561619549 Total MP2 energy: -124.4705016889 Total CC2 energy: -124.4736941289 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3016235 | 8.20759 | 66198.707 | 97.24 | | ^1A1 | 2 | 0.3492248 | 9.50289 | 76645.974 | 97.54 | | ^1A1 | 3 | 0.5022690 | 13.66743 | 110235.298 | 97.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2726925 | 7.42034 | 59849.080 | 99.46 | | ^3A1 | 2 | 0.3161548 | 8.60301 | 69387.952 | 99.55 | | ^3A1 | 3 | 0.4659420 | 12.67893 | 102262.451 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2625441 | 7.14419 | 57621.773 | 96.91 | | ^1B1 | 2 | 0.3829840 | 10.42153 | 84055.277 | 97.17 | | ^1B1 | 3 | 0.5649955 | 15.37431 | 124002.184 | 96.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1664235 | 4.52861 | 36525.741 | 99.69 | | ^3B1 | 2 | 0.3548060 | 9.65476 | 77870.914 | 99.39 | | ^3B1 | 3 | 0.5588380 | 15.20676 | 122650.766 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2625441 | 7.14419 | 57621.773 | 96.91 | | ^1B2 | 2 | 0.3829840 | 10.42153 | 84055.277 | 97.17 | | ^1B2 | 3 | 0.5649955 | 15.37431 | 124002.184 | 96.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1664235 | 4.52861 | 36525.741 | 99.69 | | ^3B2 | 2 | 0.3548060 | 9.65476 | 77870.914 | 99.39 | | ^3B2 | 3 | 0.5588380 | 15.20676 | 122650.766 | 99.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4909242 | 13.35873 | 107745.407 | 95.81 | | ^1A2 | 2 | 0.6091657 | 16.57624 | 133696.417 | 95.43 | | ^1A2 | 3 | 0.6106911 | 16.61775 | 134031.206 | 94.89 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4789589 | 13.03313 | 105119.328 | 99.50 | | ^3A2 | 2 | 0.5947078 | 16.18282 | 130523.278 | 98.57 | | ^3A2 | 3 | 0.6082832 | 16.55223 | 133502.724 | 98.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1720706236 2 ^1A1 -124.1244693710 3 ^1A1 -123.9714251513 1 ^3A1 -124.2010016523 2 ^3A1 -124.1575393520 3 ^3A1 -124.0077521153 1 ^1B1 -124.2111500113 2 ^1B1 -124.0907101055 3 ^1B1 -123.9086986004 1 ^3B1 -124.3072706080 2 ^3B1 -124.1188881346 3 ^3B1 -123.9148561127 1 ^1B2 -124.2111500113 2 ^1B2 -124.0907101055 3 ^1B2 -123.9086986004 1 ^3B2 -124.3072706080 2 ^3B2 -124.1188881346 3 ^3B2 -123.9148561127 1 ^1A2 -123.9827699259 2 ^1A2 -123.8645284248 3 ^1A2 -123.8630030158 1 ^3A2 -123.9947352237 2 ^3A2 -123.8789863088 3 ^3A2 -123.8654109571 Total SCF energy: -124.0561619549 Total RSTAR energy: -124.4736941289 Total CCSD energy: -124.4822182621 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3021088 | 8.22080 | 66305.222 | 95.56 | | ^1A1 | 2 | 0.3474728 | 9.45522 | 76261.460 | 95.25 | | ^1A1 | 3 | 0.5000603 | 13.60733 | 109750.558 | 92.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2753077 | 7.49150 | 60423.063 | 99.14 | | ^3A1 | 2 | 0.3186284 | 8.67032 | 69930.851 | 99.21 | | ^3A1 | 3 | 0.4671746 | 12.71247 | 102532.970 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2615734 | 7.11777 | 57408.728 | 94.82 | | ^1B1 | 2 | 0.3828848 | 10.41883 | 84033.503 | 94.81 | | ^1B1 | 3 | 0.5561558 | 15.13377 | 122062.080 | 86.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1695203 | 4.61288 | 37205.402 | 99.48 | | ^3B1 | 2 | 0.3554195 | 9.67146 | 78005.571 | 98.92 | | ^3B1 | 3 | 0.5575991 | 15.17304 | 122378.858 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2615734 | 7.11777 | 57408.728 | 94.82 | | ^1B2 | 2 | 0.3828848 | 10.41883 | 84033.503 | 94.81 | | ^1B2 | 3 | 0.5561558 | 15.13377 | 122062.080 | 86.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1695203 | 4.61288 | 37205.402 | 99.48 | | ^3B2 | 2 | 0.3554195 | 9.67146 | 78005.571 | 98.92 | | ^3B2 | 3 | 0.5575991 | 15.17304 | 122378.858 | 98.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4614344 | 12.55627 | 101273.143 | 65.48 | | ^1A2 | 2 | 0.5618191 | 15.28787 | 123305.032 | 45.73 | | ^1A2 | 3 | 0.6105858 | 16.61488 | 134008.091 | 92.92 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4782058 | 13.01264 | 104954.044 | 98.91 | | ^3A2 | 2 | 0.5091018 | 13.85336 | 111734.926 | 22.06 | | ^3A2 | 3 | 0.5945111 | 16.17747 | 130480.104 | 98.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1801094382 2 ^1A1 -124.1347454808 3 ^1A1 -123.9821579200 1 ^3A1 -124.2069105296 2 ^3A1 -124.1635898569 3 ^3A1 -124.0150436714 1 ^1B1 -124.2206448488 2 ^1B1 -124.0993334452 3 ^1B1 -123.9260624969 1 ^3B1 -124.3126979760 2 ^3B1 -124.1267987270 3 ^3B1 -123.9246191512 1 ^1B2 -124.2206448488 2 ^1B2 -124.0993334452 3 ^1B2 -123.9260624969 1 ^3B2 -124.3126979760 2 ^3B2 -124.1267987270 3 ^3B2 -123.9246191512 1 ^1A2 -124.0207838675 2 ^1A2 -123.9203991949 3 ^1A2 -123.8716324683 1 ^3A2 -124.0040124449 2 ^3A2 -123.9731164772 3 ^3A2 -123.8877071584 Total SCF energy: -124.0561619549 Total RSTAR energy: -124.4822182621 Total CC3 energy: -124.4941506572 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2981259 | 8.11242 | 65431.066 | 94.77 | | ^1A1 | 2 | 0.3452108 | 9.39366 | 75765.014 | 94.62 | | ^1A1 | 3 | 0.4929466 | 13.41376 | 108189.273 | 82.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2721765 | 7.40630 | 59735.827 | 98.97 | | ^3A1 | 2 | 0.3174184 | 8.63739 | 69665.292 | 99.10 | | ^3A1 | 3 | 0.4640694 | 12.62797 | 101851.464 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2594542 | 7.06011 | 56943.621 | 94.12 | | ^1B1 | 2 | 0.3806680 | 10.35850 | 83546.978 | 93.92 | | ^1B1 | 3 | 0.5479242 | 14.90978 | 120255.468 | 75.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1697266 | 4.61850 | 37250.679 | 99.39 | | ^3B1 | 2 | 0.3532672 | 9.61289 | 77533.197 | 98.74 | | ^3B1 | 3 | 0.5543058 | 15.08343 | 121656.067 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2594542 | 7.06011 | 56943.621 | 94.12 | | ^1B2 | 2 | 0.3806680 | 10.35850 | 83546.978 | 93.92 | | ^1B2 | 3 | 0.5479242 | 14.90978 | 120255.468 | 75.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1697266 | 4.61850 | 37250.679 | 99.39 | | ^3B2 | 2 | 0.3532672 | 9.61289 | 77533.197 | 98.74 | | ^3B2 | 3 | 0.5543058 | 15.08343 | 121656.067 | 97.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4433461 | 12.06406 | 97303.222 | 47.09 | | ^1A2 | 2 | 0.5391341 | 14.67059 | 118326.257 | 54.67 | | ^1A2 | 3 | 0.6051029 | 16.46569 | 132804.733 | 84.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4677627 | 12.72847 | 102662.042 | 12.06 | | ^3A2 | 2 | 0.4761457 | 12.95658 | 104501.909 | 98.70 | | ^3A2 | 3 | 0.5909853 | 16.08153 | 129706.272 | 96.75 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1960247830 2 ^1A1 -124.1489398519 3 ^1A1 -124.0012040528 1 ^3A1 -124.2219742020 2 ^3A1 -124.1767322302 3 ^3A1 -124.0300812374 1 ^1B1 -124.2346964281 2 ^1B1 -124.1134826138 3 ^1B1 -123.9462264220 1 ^3B1 -124.3244240746 2 ^3B1 -124.1408834144 3 ^3B1 -123.9398448253 1 ^1B2 -124.2346964281 2 ^1B2 -124.1134826138 3 ^1B2 -123.9462264220 1 ^3B2 -124.3244240746 2 ^3B2 -124.1408834144 3 ^3B2 -123.9398448253 1 ^1A2 -124.0508045508 2 ^1A2 -123.9550165561 3 ^1A2 -123.8890477649 1 ^3A2 -124.0263879727 2 ^3A2 -124.0180049206 3 ^3A2 -123.9031653929 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 67809.729 17178.922 Date and time (Linux) : Wed Jan 22 14:27:47 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 hours 50 minutes 17 seconds Total wall time used in DALTON: 4 hours 46 minutes 21 seconds Date and time (Linux) : Wed Jan 22 14:27:47 2020 Host name : nazare013.cluster