************************************************************************ *************** 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 15:15:08 2020 Host name : nazare081.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *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=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 0.60010898 Isotope 1 6 : 0.00000000 0.00000000 -0.79989102 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7998910159 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6001089841 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.763071 0.000000 1.000000 0.000000 IC 3.763071 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 134299.63 MHz ( 4.479754 cm-1) @ Nuclear repulsion energy : 34.285714285714 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00152578 0.00387814 0.01293608 Time used in DERHAM is 0.21 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 6.70 seconds Total CPU time used in HERMIT: 7.20 seconds Total wall time used in HERMIT: 1.83 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 -20.701374 -11.407626 -1.708375 -0.779912 -0.355396 -0.052217 Huckel EWMO eigenvalues for symmetry : 2 -0.815192 -0.207908 Huckel EWMO eigenvalues for symmetry : 3 -0.815192 -0.207908 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 15:15:10 2020 Host name : nazare081.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.23 seconds WALL time used in FORMSUP is 0.66 seconds @ 1 -111.061047637 5.38D+00 -1.11D+02 5 1 1 0 Virial theorem: -V/T = 1.974350 @ MULPOP C -0.46; O 0.46; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.818425866 1.57D+00 -7.57D-01 5 1 1 0 Virial theorem: -V/T = 1.933861 @ MULPOP C 0.19; O -0.19; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -111.882025033 2.51D-01 -6.36D-02 5 1 1 0 Virial theorem: -V/T = 1.952454 @ MULPOP C -0.05; O 0.05; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -111.886168647 8.91D-02 -4.14D-03 5 1 1 0 Virial theorem: -V/T = 1.951226 @ MULPOP C -0.03; O 0.03; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -111.886618915 2.08D-02 -4.50D-04 5 1 1 0 Virial theorem: -V/T = 1.951752 @ MULPOP C -0.07; O 0.07; ----------------------------------------------------------------------------- @ 6 -111.886654695 2.89D-03 -3.58D-05 5 1 1 0 Virial theorem: -V/T = 1.951719 @ MULPOP C -0.07; O 0.07; ----------------------------------------------------------------------------- @ 7 -111.886655633 3.69D-04 -9.38D-07 5 1 1 0 Virial theorem: -V/T = 1.951731 @ MULPOP C -0.07; O 0.07; ----------------------------------------------------------------------------- @ 8 -111.886655650 5.90D-05 -1.65D-08 5 1 1 0 Virial theorem: -V/T = 1.951730 @ MULPOP C -0.07; O 0.07; ----------------------------------------------------------------------------- @ 9 -111.886655650 7.00D-06 -3.98D-10 5 1 1 0 Virial theorem: -V/T = 1.951730 @ MULPOP C -0.07; O 0.07; ----------------------------------------------------------------------------- @ 10 -111.886655650 1.03D-06 -5.57D-12 5 1 1 0 Virial theorem: -V/T = 1.951730 @ MULPOP C -0.07; O 0.07; ----------------------------------------------------------------------------- @ 11 -111.886655650 3.18D-07 -1.42D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -111.886655649970 3.18D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.63137259 -11.23418545 -1.73376201 -0.81767164 -0.49113585 0.19234163 0.23851525 0.39448942 0.57173539 0.72474580 0.78478342 0.83393992 1.13631538 1.36024390 1.60558580 1.77601802 1.82225897 1.93472146 2.16522784 2.20686881 2.45313870 2.82468613 3.43731573 3.74055972 4.02794197 2 B1 -0.88569257 0.19494898 0.37758497 0.59989659 0.88049283 0.99610459 1.61934006 1.88906459 2.09131242 2.31795042 2.32851241 3.19545337 3.60662812 4.04692289 4.42433253 5.23885698 5.65498798 5.70705339 6.24375519 6.37526660 7.52082113 3 B2 -0.88569257 0.19494898 0.37758497 0.59989659 0.88049283 0.99610459 1.61934006 1.88906459 2.09131242 2.31795042 2.32851241 3.19545337 3.60662812 4.04692289 4.42433253 5.23885698 5.65498798 5.70705339 6.24375519 6.37526660 7.52082113 4 A2 0.57173539 1.36024390 1.77601802 2.20686881 3.74055972 4.04222899 4.52785012 5.09581243 5.86217055 7.44823385 7.84214800 9.39739530 11.11061113 12.02680214 13.66005496 22.47519115 E(LUMO) : 0.19234163 au (symmetry 1) - E(HOMO) : -0.49113585 au (symmetry 1) ------------------------------------------ gap : 0.68347748 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.969 1.089 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -111.886655649970 @ Nuclear repulsion: 34.285714285714 @ Electronic energy: -146.172369935684 @ Final gradient norm: 0.000000317973 Date and time (Linux) : Wed Jan 22 15:15:11 2020 Host name : nazare081.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 C :s 0.0028 1.0056 -0.0263 0.0006 -0.0065 0.0036 -0.0060 2 C :s 0.0071 0.0483 0.7622 -0.4560 0.5629 -0.1095 -0.3051 3 C :s -0.0026 0.0007 -0.0600 0.0080 -0.0187 -0.2233 -0.4297 4 C :s -0.0100 -0.0373 -0.3157 0.1181 0.1557 5.1845 -6.9236 5 C :s -0.0030 -0.0177 -0.2051 0.1785 0.3201 5.4700 4.2416 6 C :pz 0.0044 0.0597 0.7330 -0.5639 -0.7610 0.0902 0.2305 7 C :pz -0.0078 -0.0517 -0.1317 0.0762 0.0872 0.4335 1.8474 8 C :pz 0.0040 -0.0024 -0.2655 0.1630 0.1188 2.9562 -8.1168 9 C :pz -0.0010 -0.0148 -0.1792 0.1512 0.0934 1.8014 -2.1901 10 C :dxx -0.0005 -0.0052 -0.0108 0.0105 0.0094 0.0188 0.0287 11 C :dyy -0.0005 -0.0052 -0.0108 0.0105 0.0094 0.0188 0.0287 12 C :dzz 0.0003 0.0014 0.0231 -0.0177 -0.0080 0.0533 0.0705 13 C :dxx 0.0019 0.0100 0.0132 -0.0210 -0.0195 -0.2889 -0.3831 14 C :dyy 0.0019 0.0100 0.0132 -0.0210 -0.0195 -0.2889 -0.3831 15 C :dzz -0.0030 -0.0167 -0.0443 0.0375 0.0234 -0.1242 -0.6282 16 C :dxx 0.0008 0.0027 -0.0020 0.0035 -0.0113 -0.4210 -1.6960 17 C :dyy 0.0008 0.0027 -0.0020 0.0035 -0.0113 -0.4210 -1.6960 18 C :dzz 0.0010 0.0036 0.0069 -0.0049 -0.0241 0.0769 -2.7488 19 C :fxxz 0.0002 0.0011 0.0014 0.0002 -0.0005 -0.0255 -0.0103 20 C :fyyz 0.0002 0.0011 0.0014 0.0002 -0.0005 -0.0255 -0.0103 21 C :fzzz 0.0002 0.0016 0.0053 -0.0032 -0.0023 -0.0185 -0.0271 22 C :fxxz -0.0010 -0.0033 -0.0024 -0.0002 0.0023 -0.1130 0.6082 23 C :fyyz -0.0010 -0.0033 -0.0024 -0.0002 0.0023 -0.1130 0.6082 24 C :fzzz -0.0012 -0.0049 -0.0039 0.0028 0.0050 -0.0631 0.4557 25 C :g500 -0.0002 -0.0011 -0.0020 0.0022 0.0019 0.0085 0.0149 26 C :g500 -0.0003 -0.0021 -0.0039 0.0044 0.0038 0.0171 0.0299 27 C :g500 0.0001 -0.0000 0.0034 -0.0024 -0.0005 0.0198 0.0363 28 C :g500 -0.0002 -0.0011 -0.0020 0.0022 0.0019 0.0085 0.0149 29 C :g500 0.0001 -0.0000 0.0034 -0.0024 -0.0005 0.0198 0.0363 30 C :g500 0.0002 0.0010 0.0054 -0.0046 -0.0028 0.0123 0.0075 31 O :s 1.0023 -0.0055 -0.0122 -0.0040 -0.0016 -0.0383 0.0188 32 O :s 0.0164 0.0201 0.9047 0.3247 -0.2365 -0.3254 0.1682 33 O :s 0.0008 -0.0061 -0.0295 0.0279 0.0213 0.3582 0.0350 34 O :s 0.0069 0.0369 -0.1007 0.1353 -0.0459 -1.4640 -0.6020 35 O :s -0.0097 -0.0229 -0.1974 0.1257 -0.0573 -8.9694 14.3036 36 O :pz -0.0141 -0.0204 -0.4561 0.9699 0.1307 -0.1783 0.0167 37 O :pz 0.0050 -0.0023 0.0104 0.0183 0.0060 -0.2991 -0.2690 38 O :pz 0.0008 0.0188 0.1917 -0.3134 -0.0633 2.5042 1.4364 39 O :pz 0.0042 0.0082 0.1049 -0.1008 -0.0352 1.1057 -2.4715 40 O :dxx -0.0011 -0.0003 -0.0003 0.0035 0.0012 0.0142 -0.0041 41 O :dyy -0.0011 -0.0003 -0.0003 0.0035 0.0012 0.0142 -0.0041 42 O :dzz 0.0002 -0.0002 0.0044 -0.0011 -0.0022 0.0120 -0.0136 43 O :dxx -0.0008 -0.0028 -0.0085 0.0113 0.0069 0.0265 -0.0003 44 O :dyy -0.0008 -0.0028 -0.0085 0.0113 0.0069 0.0265 -0.0003 45 O :dzz -0.0010 0.0077 0.0156 -0.0143 -0.0109 -0.0258 -0.0327 46 O :dxx 0.0001 -0.0006 -0.0017 0.0240 0.0106 0.3275 -0.2719 47 O :dyy 0.0001 -0.0006 -0.0017 0.0240 0.0106 0.3275 -0.2719 48 O :dzz 0.0006 -0.0012 0.0011 0.0340 0.0050 0.1125 -0.6780 52 O :fxxz 0.0002 -0.0025 -0.0084 0.0187 0.0028 -0.1780 -0.1329 53 O :fyyz 0.0002 -0.0025 -0.0084 0.0187 0.0028 -0.1780 -0.1329 54 O :fzzz 0.0001 -0.0029 -0.0118 0.0208 0.0069 -0.1467 -0.0504 56 O :g500 -0.0002 0.0002 0.0009 0.0001 -0.0001 0.0108 -0.0004 57 O :g500 -0.0002 -0.0008 -0.0006 0.0024 0.0010 0.0109 -0.0045 59 O :g500 -0.0002 -0.0008 -0.0006 0.0024 0.0010 0.0109 -0.0045 60 O :g500 0.0000 -0.0006 -0.0002 0.0012 0.0002 -0.0003 -0.0131 Orbital 8 9 10 11 12 13 14 1 C :s -0.0080 0.0000 -0.0251 0.0058 0.0022 -0.0009 -0.0000 2 C :s 0.0755 0.0000 -0.2042 0.0194 -0.5297 -0.0811 0.0000 3 C :s 1.6889 -0.0000 1.1236 0.9453 0.9164 1.9467 -0.0000 4 C :s 17.6124 0.0000 -7.5464 -2.4077 9.1792 34.2429 0.0000 5 C :s -1.6640 -0.0000 -5.7339 -0.6038 -6.4064 0.7080 -0.0000 6 C :pz 0.0458 0.0000 0.0907 -0.1987 0.5541 -0.7912 -0.0000 7 C :pz -0.9230 -0.0000 -1.5697 3.9243 -4.8140 -2.4305 -0.0000 8 C :pz 14.1928 0.0000 -3.0017 -5.4881 19.2761 34.8382 0.0000 9 C :pz -0.4736 -0.0000 -2.6814 -0.8388 1.5295 0.9061 0.0000 10 C :dxx 0.0166 -0.1993 0.0055 -0.0124 -0.0671 0.0705 -0.0850 11 C :dyy 0.0166 0.1993 0.0055 -0.0124 -0.0671 0.0705 0.0850 12 C :dzz 0.0471 0.0000 -0.0775 0.0583 -0.2021 0.0277 0.0000 13 C :dxx -0.1265 1.0217 0.4332 -0.2954 0.9225 -0.5497 0.3386 14 C :dyy -0.1265 -1.0217 0.4332 -0.2954 0.9225 -0.5497 -0.3386 15 C :dzz 0.3784 -0.0000 -0.4342 0.8828 1.7346 1.2074 -0.0000 16 C :dxx 1.3719 -0.6615 1.2027 -2.1224 3.3845 1.5534 -0.5175 17 C :dyy 1.3719 0.6615 1.2027 -2.1224 3.3845 1.5534 0.5175 18 C :dzz 2.4744 0.0000 -1.1542 -0.4206 5.8370 4.8709 0.0000 19 C :fxxz -0.0569 0.0013 0.0370 -0.0469 0.0281 -0.1281 -0.0378 20 C :fyyz -0.0569 -0.0013 0.0370 -0.0469 0.0281 -0.1281 0.0378 21 C :fzzz -0.0365 -0.0000 -0.0178 0.0280 0.0747 -0.0675 -0.0000 22 C :fxxz -0.8680 -0.0408 -0.0524 0.8063 -1.4782 -2.1457 -0.1759 23 C :fyyz -0.8680 0.0408 -0.0524 0.8063 -1.4782 -2.1457 0.1759 24 C :fzzz -0.8014 -0.0000 -0.3918 1.0347 -1.1222 -1.8380 -0.0000 25 C :g500 0.0110 -0.0959 -0.0026 0.0101 -0.0319 0.0305 -0.0401 26 C :g500 0.0220 0.0000 -0.0052 0.0202 -0.0637 0.0609 0.0000 27 C :g500 0.0167 -0.1004 0.0196 -0.0547 -0.0987 0.0081 -0.0836 28 C :g500 0.0110 0.0959 -0.0026 0.0101 -0.0319 0.0305 0.0401 29 C :g500 0.0167 0.1004 0.0196 -0.0547 -0.0987 0.0081 0.0836 30 C :g500 0.0073 0.0000 -0.0030 -0.0389 -0.0340 -0.0096 0.0000 31 O :s 0.0124 -0.0000 0.0598 0.1057 -0.0031 0.0046 0.0000 32 O :s 0.0499 0.0000 -0.1051 0.1820 0.0211 -0.0196 0.0000 33 O :s -0.1949 -0.0000 -0.0277 -2.2717 -0.6179 -0.5995 -0.0000 34 O :s -3.9103 0.0000 4.2967 -9.9530 1.0318 -10.7012 0.0000 35 O :s -18.1701 -0.0000 10.6845 25.1483 -24.9943 -34.9996 -0.0000 36 O :pz -0.2157 0.0000 -0.0689 -0.1370 -0.0219 0.4698 0.0000 37 O :pz -0.2457 -0.0000 0.3958 -0.2270 0.7536 -0.5622 -0.0000 38 O :pz 3.6832 -0.0000 -3.9678 3.9571 -4.3491 8.1841 -0.0000 39 O :pz 6.6385 0.0000 1.3668 -5.2988 3.8497 7.3034 0.0000 40 O :dxx -0.0043 -0.0015 -0.0211 -0.0463 -0.0065 0.0008 0.0415 41 O :dyy -0.0043 0.0015 -0.0211 -0.0463 -0.0065 0.0008 -0.0415 42 O :dzz -0.0031 -0.0000 -0.0361 -0.0292 0.0217 -0.0039 -0.0000 43 O :dxx -0.0172 -0.0144 -0.0315 -0.1126 -0.0382 -0.0147 -0.0929 44 O :dyy -0.0172 0.0144 -0.0315 -0.1126 -0.0382 -0.0147 0.0929 45 O :dzz -0.0610 -0.0000 0.2185 -0.5542 0.0470 -0.2560 -0.0000 46 O :dxx -0.1403 0.0259 -0.1415 -2.5147 0.0826 -0.5831 0.8602 47 O :dyy -0.1403 -0.0259 -0.1415 -2.5147 0.0826 -0.5831 -0.8602 48 O :dzz -0.7773 0.0000 -0.5160 -2.5310 1.2925 -1.3858 0.0000 49 O :fxxz -0.0038 0.0025 0.0173 -0.0078 0.0189 -0.0162 -0.0006 50 O :fyyz -0.0038 -0.0025 0.0173 -0.0078 0.0189 -0.0162 0.0006 51 O :fzzz 0.0026 -0.0000 -0.0016 0.0199 -0.0134 0.0063 -0.0000 52 O :fxxz -0.1511 -0.0110 0.3243 -0.2794 0.3897 -0.3645 -0.1313 53 O :fyyz -0.1511 0.0110 0.3243 -0.2794 0.3897 -0.3645 0.1313 54 O :fzzz -0.1139 -0.0000 0.3258 -0.2044 0.1527 -0.3474 -0.0000 55 O :g500 -0.0001 0.0007 -0.0052 -0.0187 -0.0054 -0.0008 0.0094 56 O :g500 -0.0003 0.0000 -0.0105 -0.0374 -0.0108 -0.0016 0.0000 57 O :g500 -0.0012 -0.0007 -0.0240 -0.0194 -0.0012 0.0050 0.0257 58 O :g500 -0.0001 -0.0007 -0.0052 -0.0187 -0.0054 -0.0008 -0.0094 59 O :g500 -0.0012 0.0007 -0.0240 -0.0194 -0.0012 0.0050 -0.0257 60 O :g500 -0.0066 -0.0000 -0.0134 -0.0084 0.0302 -0.0049 -0.0000 Orbital 15 1 C :s -0.1224 2 C :s -0.7805 3 C :s 6.7705 4 C :s -11.1657 5 C :s -1.0299 6 C :pz -0.3476 7 C :pz 2.0165 8 C :pz -13.9528 9 C :pz -1.4344 12 C :dzz 0.3443 13 C :dxx 0.4561 14 C :dyy 0.4561 15 C :dzz -2.8728 16 C :dxx 0.3292 17 C :dyy 0.3292 18 C :dzz -3.2717 21 C :fzzz -0.1501 22 C :fxxz 0.6148 23 C :fyyz 0.6148 24 C :fzzz -0.1474 27 C :g500 0.2110 29 C :g500 0.2110 30 C :g500 0.1495 32 O :s 0.2463 33 O :s 1.9703 34 O :s 6.0953 35 O :s 8.3682 36 O :pz -0.0509 37 O :pz -0.4225 38 O :pz 2.3890 39 O :pz 1.7700 40 O :dxx 0.0255 41 O :dyy 0.0255 42 O :dzz -0.0551 43 O :dxx 0.0826 44 O :dyy 0.0826 45 O :dzz 0.4101 46 O :dxx 1.7622 47 O :dyy 1.7622 48 O :dzz -2.0803 52 O :fxxz -0.0918 53 O :fyyz -0.0918 54 O :fzzz 0.2869 55 O :g500 0.0156 56 O :g500 0.0312 58 O :g500 0.0156 60 O :g500 -0.0509 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.6982 -0.0299 -0.4838 0.3174 -0.0402 -1.2320 0.0726 2 C :px -0.0613 -0.7935 0.7820 -1.2564 0.1014 -2.7393 -4.2977 3 C :px -0.1651 2.3301 -4.9882 0.5473 -5.9647 12.7903 3.1088 4 C :px -0.1566 -1.9051 0.0966 -2.3257 -0.6184 -0.5573 -1.6624 5 C :dxz 0.0419 0.0068 0.0464 -0.0437 -0.3149 -0.0662 0.0505 6 C :dxz -0.0397 -0.1658 -0.3933 -0.7320 0.6050 0.4275 -2.5060 7 C :dxz 0.0230 -0.2742 -0.3240 -1.6705 -3.1390 0.4549 -1.9290 8 C :fxxx -0.0007 -0.0148 0.0209 -0.0087 0.0283 -0.0609 -0.0267 9 C :fxyy -0.0007 -0.0148 0.0209 -0.0087 0.0283 -0.0609 -0.0267 10 C :fxzz 0.0077 -0.0222 0.0193 -0.0473 -0.0663 -0.0644 -0.1363 11 C :fxxx -0.0035 -0.2931 0.4380 -0.2561 0.3618 -1.3214 -0.9512 12 C :fxyy -0.0035 -0.2931 0.4380 -0.2561 0.3618 -1.3214 -0.9512 13 C :fxzz -0.0016 -0.3523 0.3745 -0.5479 -0.0509 -1.2620 -1.5099 14 C :g500 0.0068 0.0047 0.0208 0.0082 -0.1011 -0.0253 0.0694 15 C :g500 0.0068 0.0047 0.0208 0.0082 -0.1011 -0.0253 0.0694 16 C :g500 0.0082 0.0014 0.0218 -0.0049 -0.1632 -0.0284 0.0636 17 O :px 0.8420 0.2811 0.1413 -0.5571 0.4679 0.1478 0.4927 18 O :px -0.0191 0.0599 0.2873 0.3650 -1.2632 -0.2748 0.6743 19 O :px -0.0492 0.1253 -0.7127 0.1035 7.3147 0.8635 1.6293 20 O :px -0.1151 0.8149 2.1818 4.0220 2.5096 -1.5701 3.5734 21 O :dxz -0.0091 -0.0046 0.0005 -0.0219 -0.0054 0.0240 -0.0809 22 O :dxz -0.0396 -0.0131 0.0512 0.0176 -0.1379 -0.0120 0.0025 23 O :dxz -0.0244 -0.2280 -0.2846 -1.0722 -0.7501 0.3908 -3.6297 24 O :fxxx 0.0002 0.0013 0.0066 0.0078 -0.0213 -0.0053 0.0142 25 O :fxyy 0.0002 0.0013 0.0066 0.0078 -0.0213 -0.0053 0.0142 26 O :fxzz 0.0050 0.0050 0.0012 0.0117 0.0012 -0.0011 0.0320 27 O :fxxx -0.0003 0.0231 0.1229 0.1379 -0.6028 -0.1114 0.2406 28 O :fxyy -0.0003 0.0231 0.1229 0.1379 -0.6028 -0.1114 0.2406 29 O :fxzz 0.0030 0.0544 0.1631 0.2758 -0.5167 -0.1591 0.7012 30 O :g500 0.0019 -0.0009 -0.0047 -0.0116 -0.0104 0.0078 -0.0268 31 O :g500 0.0019 -0.0009 -0.0047 -0.0116 -0.0104 0.0078 -0.0268 32 O :g500 0.0003 -0.0052 -0.0054 -0.0232 -0.0211 0.0057 -0.0732 Orbital 8 9 10 11 1 C :px -0.0000 0.4005 0.6469 -0.7151 2 C :px 0.0000 -0.7881 -1.2903 3.4909 3 C :px 0.0000 -1.1315 11.8279 -5.7359 4 C :px 0.0000 -0.5655 -0.6954 0.3447 5 C :dxz -0.0000 -0.5491 0.6051 0.2713 6 C :dxz 0.0000 2.0770 -2.2523 0.9234 7 C :dxz 0.0000 -2.3664 1.1854 0.1886 8 C :fxxx 0.0228 -0.0080 -0.1120 -0.0076 9 C :fxyy -0.0683 -0.0080 -0.1120 -0.0076 10 C :fxzz -0.0000 -0.1406 -0.0101 0.2585 11 C :fxxx -0.2183 -0.0961 -1.3460 1.2759 12 C :fxyy 0.6550 -0.0961 -1.3460 1.2759 13 C :fxzz 0.0000 -1.3133 -1.6523 0.5548 14 C :g500 -0.0071 -0.2098 0.2315 0.0054 15 C :g500 0.0213 -0.2098 0.2315 0.0054 16 C :g500 -0.0000 -0.3665 0.2217 0.0178 17 O :px 0.0000 -0.5187 0.1443 0.2078 18 O :px -0.0000 -2.1124 2.1304 3.3891 19 O :px 0.0000 11.9455 -8.1687 -13.8788 20 O :px -0.0000 1.1028 -1.0745 0.6650 21 O :dxz -0.0000 -0.0057 0.0320 0.0311 22 O :dxz -0.0000 -0.3571 -0.1006 0.2657 23 O :dxz 0.0000 -0.4752 1.4406 2.0784 24 O :fxxx -0.0014 -0.0386 0.0285 0.0509 25 O :fxyy 0.0043 -0.0386 0.0285 0.0509 26 O :fxzz -0.0000 -0.0021 0.0221 -0.0059 27 O :fxxx 0.0063 -1.0200 0.9150 1.4805 28 O :fxyy -0.0190 -1.0200 0.9150 1.4805 29 O :fxzz -0.0000 -1.0958 0.7260 1.1038 30 O :g500 -0.0019 -0.0148 0.0131 -0.0022 31 O :g500 0.0056 -0.0148 0.0131 -0.0022 32 O :g500 -0.0000 -0.0095 0.0466 0.0560 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.6982 -0.0299 -0.4838 0.3174 -0.0402 -1.2320 0.0726 2 C :py -0.0613 -0.7935 0.7820 -1.2564 0.1014 -2.7393 -4.2977 3 C :py -0.1651 2.3301 -4.9882 0.5473 -5.9647 12.7903 3.1088 4 C :py -0.1566 -1.9051 0.0966 -2.3257 -0.6184 -0.5573 -1.6624 5 C :dyz 0.0419 0.0068 0.0464 -0.0437 -0.3149 -0.0662 0.0505 6 C :dyz -0.0397 -0.1658 -0.3933 -0.7320 0.6050 0.4275 -2.5060 7 C :dyz 0.0230 -0.2742 -0.3240 -1.6705 -3.1390 0.4549 -1.9290 8 C :fxxy -0.0007 -0.0148 0.0209 -0.0087 0.0283 -0.0609 -0.0267 9 C :fyyy -0.0007 -0.0148 0.0209 -0.0087 0.0283 -0.0609 -0.0267 10 C :fyzz 0.0077 -0.0222 0.0193 -0.0473 -0.0663 -0.0644 -0.1363 11 C :fxxy -0.0035 -0.2931 0.4380 -0.2561 0.3618 -1.3214 -0.9512 12 C :fyyy -0.0035 -0.2931 0.4380 -0.2561 0.3618 -1.3214 -0.9512 13 C :fyzz -0.0016 -0.3523 0.3745 -0.5479 -0.0509 -1.2620 -1.5099 14 C :g500 0.0068 0.0047 0.0208 0.0082 -0.1011 -0.0253 0.0694 15 C :g500 0.0068 0.0047 0.0208 0.0082 -0.1011 -0.0253 0.0694 16 C :g500 0.0082 0.0014 0.0218 -0.0049 -0.1632 -0.0284 0.0636 17 O :py 0.8420 0.2811 0.1413 -0.5571 0.4679 0.1478 0.4927 18 O :py -0.0191 0.0599 0.2873 0.3650 -1.2632 -0.2748 0.6743 19 O :py -0.0492 0.1253 -0.7127 0.1035 7.3147 0.8635 1.6293 20 O :py -0.1151 0.8149 2.1818 4.0220 2.5096 -1.5701 3.5734 21 O :dyz -0.0091 -0.0046 0.0005 -0.0219 -0.0054 0.0240 -0.0809 22 O :dyz -0.0396 -0.0131 0.0512 0.0176 -0.1379 -0.0120 0.0025 23 O :dyz -0.0244 -0.2280 -0.2846 -1.0722 -0.7501 0.3908 -3.6297 24 O :fxxy 0.0002 0.0013 0.0066 0.0078 -0.0213 -0.0053 0.0142 25 O :fyyy 0.0002 0.0013 0.0066 0.0078 -0.0213 -0.0053 0.0142 26 O :fyzz 0.0050 0.0050 0.0012 0.0117 0.0012 -0.0011 0.0320 27 O :fxxy -0.0003 0.0231 0.1229 0.1379 -0.6028 -0.1114 0.2406 28 O :fyyy -0.0003 0.0231 0.1229 0.1379 -0.6028 -0.1114 0.2406 29 O :fyzz 0.0030 0.0544 0.1631 0.2758 -0.5167 -0.1591 0.7012 30 O :g500 0.0019 -0.0009 -0.0047 -0.0116 -0.0104 0.0078 -0.0268 31 O :g500 0.0019 -0.0009 -0.0047 -0.0116 -0.0104 0.0078 -0.0268 32 O :g500 0.0003 -0.0052 -0.0054 -0.0232 -0.0211 0.0057 -0.0732 Orbital 8 9 10 11 1 C :py -0.0000 0.4005 0.6469 -0.7151 2 C :py 0.0000 -0.7881 -1.2903 3.4909 3 C :py 0.0000 -1.1315 11.8279 -5.7359 4 C :py 0.0000 -0.5655 -0.6954 0.3447 5 C :dyz -0.0000 -0.5491 0.6051 0.2713 6 C :dyz 0.0000 2.0770 -2.2523 0.9234 7 C :dyz 0.0000 -2.3664 1.1854 0.1886 8 C :fxxy -0.0683 -0.0080 -0.1120 -0.0076 9 C :fyyy 0.0228 -0.0080 -0.1120 -0.0076 10 C :fyzz 0.0000 -0.1406 -0.0101 0.2585 11 C :fxxy 0.6550 -0.0961 -1.3460 1.2759 12 C :fyyy -0.2183 -0.0961 -1.3460 1.2759 13 C :fyzz 0.0000 -1.3133 -1.6523 0.5548 14 C :g500 0.0213 -0.2098 0.2315 0.0054 15 C :g500 -0.0071 -0.2098 0.2315 0.0054 16 C :g500 -0.0000 -0.3665 0.2217 0.0178 17 O :py 0.0000 -0.5187 0.1443 0.2078 18 O :py -0.0000 -2.1124 2.1304 3.3891 19 O :py -0.0000 11.9455 -8.1687 -13.8788 20 O :py -0.0000 1.1028 -1.0745 0.6650 21 O :dyz -0.0000 -0.0057 0.0320 0.0311 22 O :dyz 0.0000 -0.3571 -0.1006 0.2657 23 O :dyz 0.0000 -0.4752 1.4406 2.0784 24 O :fxxy 0.0043 -0.0386 0.0285 0.0509 25 O :fyyy -0.0014 -0.0386 0.0285 0.0509 26 O :fyzz -0.0000 -0.0021 0.0221 -0.0059 27 O :fxxy -0.0190 -1.0200 0.9150 1.4805 28 O :fyyy 0.0063 -1.0200 0.9150 1.4805 29 O :fyzz -0.0000 -1.0958 0.7260 1.1038 30 O :g500 0.0056 -0.0148 0.0131 -0.0022 31 O :g500 -0.0019 -0.0148 0.0131 -0.0022 32 O :g500 -0.0000 -0.0095 0.0466 0.0560 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.3986 -0.1700 1.1519 0.3488 -2.3806 1.1752 -0.5800 2 C :dxy -2.0434 0.6772 -7.0975 -3.1623 10.7786 -7.1165 0.6372 3 C :dxy 1.3230 -1.0351 0.9228 -0.5693 -1.0643 -0.0481 -0.4210 4 C :fxyz -0.0026 -0.0756 -0.0781 -0.1078 -0.1210 -0.4453 -0.1158 5 C :fxyz 0.0817 -0.3518 0.0658 -2.2360 0.0817 -0.9767 -1.3340 6 C :g500 0.1917 -0.0802 0.6023 0.2117 -1.1336 0.6472 -0.2560 7 C :g500 0.1917 -0.0802 0.6023 0.2117 -1.1336 0.6472 -0.2560 8 C :g500 0.2008 -0.1673 0.5752 -0.0382 -1.2259 0.2781 -0.4271 9 O :dxy 0.0030 0.0831 0.0214 0.0236 -0.0001 0.0466 0.0917 10 O :dxy 0.0287 -0.1859 -0.1224 -0.0185 -0.4185 -0.6261 0.3231 11 O :dxy -0.0517 1.7205 0.6034 2.4981 0.3254 2.1554 1.4669 12 O :fxyz -0.0051 -0.0012 -0.0093 0.0108 0.0279 -0.0003 0.0665 13 O :fxyz 0.0220 -0.2626 -0.0579 -0.6832 -0.2631 -1.5000 -1.8093 14 O :g500 -0.0013 0.0188 0.0033 0.0223 -0.0006 0.0102 0.0699 15 O :g500 -0.0013 0.0188 0.0033 0.0223 -0.0006 0.0102 0.0699 16 O :g500 0.0014 0.0514 0.0346 0.0864 0.0033 0.1532 0.1190 Orbital 8 9 10 1 C :dxy -0.0000 -0.0545 -0.3621 2 C :dxy 0.0000 1.4144 8.2726 3 C :dxy -0.0000 0.2837 -0.4311 4 C :fxyz -0.0000 -0.1449 0.1500 5 C :fxyz -0.0000 1.2948 0.2533 6 C :g500 -0.2874 -0.1770 -0.9709 7 C :g500 0.2874 -0.1770 -0.9709 8 C :g500 -0.0000 0.9304 -0.8024 9 O :dxy -0.0000 -0.1242 -0.0174 10 O :dxy 0.0000 -0.2292 -0.0616 11 O :dxy 0.0000 -1.2060 -0.3435 12 O :fxyz 0.0000 0.1085 -0.0477 13 O :fxyz -0.0000 0.5889 0.2760 14 O :g500 -0.0056 -0.0854 -0.0248 15 O :g500 0.0056 -0.0854 -0.0248 16 O :g500 -0.0000 -0.2014 0.0162 Total CPU time used in SIRIUS : 3.12 seconds Total wall time used in SIRIUS : 1.13 seconds Date and time (Linux) : Wed Jan 22 15:15:11 2020 Host name : nazare081.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6314 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2342 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -112.2240930782024719 Iter. 1: Coupled cluster CC2 energy : -112.2240598930517024 Iter. 2: Coupled cluster CC2 energy : -112.2255096781486685 Iter. 3: Coupled cluster CC2 energy : -112.2256485515975015 Iter. 4: Coupled cluster CC2 energy : -112.2256082524150571 Iter. 5: Coupled cluster CC2 energy : -112.2256090939765869 Iter. 6: Coupled cluster CC2 energy : -112.2256100053567991 Iter. 7: Coupled cluster CC2 energy : -112.2256099896185049 Iter. 8: Coupled cluster CC2 energy : -112.2256099514032854 Iter. 9: Coupled cluster CC2 energy : -112.2256099538424792 CC2 energy converged to within 0.10D-07 is -112.225609953842 Final 2-norm of the CC vector function: 2.76793002D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.8866556500 Total MP2 energy: -112.2240930782 Total CC2 energy: -112.2256099538 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4402959167 11.9810613548 2 0.4868167886 13.2469586750 3 0.6264895096 17.0476467483 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.785314037164099 @@ 1 2 -111.738793165222631 @@ 1 3 -111.599120444275769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7126 % Double Excitation Contribution : 3.2874 % ||T1||/||T2|| : 5.4239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.974228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.062984 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.074841 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.051994 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.055736 | | 2 1 2 1 | 5 1 1 3 | 170 111 | 14476 | -0.037332 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.055736 | | 3 1 3 1 | 5 1 1 3 | 201 111 | 20211 | -0.037332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196685 Printed all double excitations greater than 0.036262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5253 % Double Excitation Contribution : 2.4747 % ||T1||/||T2|| : 6.2776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.973549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.043968 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.088341 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.048260 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.035320 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.035320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197510 Printed all double excitations greater than 0.031463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4775 % Double Excitation Contribution : 3.5225 % ||T1||/||T2|| : 5.2334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.966490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.051641 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.086961 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | -0.061302 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.055684 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.055684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196446 Printed all double excitations greater than 0.037537 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4101113632 11.1596978732 2 0.4500997677 12.2478377114 3 0.6102104804 16.6046718302 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.815498590630355 @@ 1 2 -111.775510186155074 @@ 1 3 -111.615399473475804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3639 % Double Excitation Contribution (+/-): 0.1572 % / 0.4788 % ||T1||/||T2|| : 12.4986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.819437 | | 1 1 | 2 3 | 112 | | 0.537312 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.019447 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.021879 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.021045 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.021045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2241 % Double Excitation Contribution (+/-): 0.1619 % / 0.6140 % ||T1||/||T2|| : 11.3083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.530772 | | 1 1 | 2 3 | 112 | | 0.809661 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.041971 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.023875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9771 % Double Excitation Contribution (+/-): 0.2453 % / 0.7777 % ||T1||/||T2|| : 9.8365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.953608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.030210 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.032710 | | 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | -0.023191 | | 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | -0.026755 | | 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | -0.026755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020228 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4204190379 11.4401839707 2 0.5513482526 15.0029491346 3 0.6630269763 18.0418817950 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.805190915895864 @@ 2 2 -111.674261701258203 @@ 2 3 -111.562582977494657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5470 % Double Excitation Contribution : 3.4530 % ||T1||/||T2|| : 5.2877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.965793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068532 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.091618 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.059372 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.041433 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.041979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4341 % Double Excitation Contribution : 2.5659 % ||T1||/||T2|| : 6.1622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.950719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.054344 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.040815 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.034435 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.034135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5128 % Double Excitation Contribution : 4.4872 % ||T1||/||T2|| : 4.6136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.918390 | | 2 1 | 2 2 | 33 | | 0.225825 | | 2 1 | 3 2 | 34 | | -0.215001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.057921 | | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.052867 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.060212 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.061485 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.062271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042366 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3646173652 9.9217432150 2 0.4989258541 13.5764631078 3 0.6412439932 17.4491366720 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.860992588609250 @@ 2 2 -111.726684099758913 @@ 2 3 -111.584365960616879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4545 % Double Excitation Contribution (+/-): 0.1130 % / 0.4325 % ||T1||/||T2|| : 13.5020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.844247 | | 2 1 | 2 3 | 64 | | 0.452018 | | 2 1 | 3 3 | 65 | | -0.267705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.017005 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025482 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.019630 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.016459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2366 % Double Excitation Contribution (+/-): 0.1682 % / 0.5952 % ||T1||/||T2|| : 11.4013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.499881 | | 2 1 | 2 3 | 64 | | 0.819232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021229 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.017610 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.022523 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.023696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5662 % Double Excitation Contribution (+/-): 0.4372 % / 0.9966 % ||T1||/||T2|| : 8.2912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.854117 | | 2 1 | 2 2 | 33 | | 0.402011 | | 2 1 | 3 2 | 34 | | -0.264337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.026113 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.027166 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.026811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023949 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4204190379 11.4401839707 2 0.5513482526 15.0029491346 3 0.6630269763 18.0418817950 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.805190915895921 @@ 3 2 -111.674261701258217 @@ 3 3 -111.562582977494699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5470 % Double Excitation Contribution : 3.4530 % ||T1||/||T2|| : 5.2877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.965793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068532 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.091618 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.059372 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.041979 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.041433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4341 % Double Excitation Contribution : 2.5659 % ||T1||/||T2|| : 6.1622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.950719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.040815 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.054344 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.034435 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.034135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5128 % Double Excitation Contribution : 4.4872 % ||T1||/||T2|| : 4.6136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.918390 | | 3 1 | 2 2 | 33 | | 0.225825 | | 3 1 | 3 2 | 34 | | -0.215001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.057921 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.061485 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.062271 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.052867 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.060212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042366 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3646173652 9.9217432150 2 0.4989258541 13.5764631077 3 0.6412439932 17.4491366720 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.860992588609236 @@ 3 2 -111.726684099759041 @@ 3 3 -111.584365960616864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4545 % Double Excitation Contribution (+/-): 0.1130 % / 0.4325 % ||T1||/||T2|| : 13.5020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.844247 | | 3 1 | 2 3 | 64 | | 0.452018 | | 3 1 | 3 3 | 65 | | -0.267705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.017005 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025482 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.019630 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.016459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2366 % Double Excitation Contribution (+/-): 0.1682 % / 0.5952 % ||T1||/||T2|| : 11.4013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.499881 | | 3 1 | 2 3 | 64 | | 0.819232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021229 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.017610 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.022523 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.023696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5662 % Double Excitation Contribution (+/-): 0.4372 % / 0.9966 % ||T1||/||T2|| : 8.2912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.854117 | | 3 1 | 2 2 | 33 | | 0.402011 | | 3 1 | 3 2 | 34 | | -0.264337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.026113 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.026811 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.027166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023949 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7245929293 19.7171765948 2 0.7554058073 20.5556376574 3 0.7580220199 20.6268284234 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.501017024548801 @@ 4 2 -111.470204146523187 @@ 4 3 -111.467587933930233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7883 % Double Excitation Contribution : 3.2117 % ||T1||/||T2|| : 5.4897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.978051 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.050819 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.058631 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.064087 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.041249 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.054199 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.035844 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | -0.035844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196762 Printed all double excitations greater than 0.035842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8836 % Double Excitation Contribution : 3.1164 % ||T1||/||T2|| : 5.5757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.613189 | | 2 3 | 2 1 | 81 | | -0.264547 | | 3 2 | 1 1 | 49 | | 0.613189 | | 3 2 | 2 1 | 50 | | 0.264547 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | 0.008648 | | 3 2 1 1 | 5 1 2 1 | 36 1 | 36 | 0.007961 | | 3 2 1 1 | 2 1 3 1 | 64 1 | 64 | -0.007085 | | 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.008029 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | -0.008648 | | 3 2 1 1 | 1 5 1 2 | 1 36 | 5741 | -0.007961 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.013297 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.010376 | | 3 2 1 1 | 1 2 1 3 | 1 64 | 10333 | 0.007085 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.013297 | | 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | -0.008029 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.010376 | | 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.007793 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010722 | | 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.009547 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.013954 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.010207 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.008610 | | 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.007793 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.010722 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.013954 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.010207 | | 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.008610 | | 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.007793 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.013954 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.010207 | | 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.008610 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.010722 | | 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | 0.009547 | | 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.007793 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.013954 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.010207 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.008610 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.010722 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.009838 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.030374 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.010876 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.008538 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.010254 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.020500 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.015086 | | 4 1 1 1 | 16 46 1 2 | 16 101 | 37912 | -0.007310 | | 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | 0.008238 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.009838 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.030374 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.010876 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.008538 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.010254 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.020500 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.015086 | | 4 1 1 1 | 13 55 1 3 | 13 165 | 44949 | 0.007310 | | 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | -0.008238 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.008538 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.022447 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.017871 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.009300 | | 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.011586 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.016339 | | 3 1 2 1 | 26 45 1 2 | 74 100 | 37860 | 0.007748 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.030251 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031488 | | 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.011764 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.007261 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.015555 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.009648 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.012099 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.022447 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.017871 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.009300 | | 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.011586 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.016339 | | 3 1 2 1 | 23 54 1 3 | 71 164 | 44897 | -0.007748 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.030251 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.028795 | | 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.011967 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.013036 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.008538 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.030251 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.028795 | | 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.011967 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.013036 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.007825 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.010189 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.030251 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031488 | | 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.011764 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.007261 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.015555 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.007825 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.010189 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.009648 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.012099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.007061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4950 % Double Excitation Contribution : 3.5050 % ||T1||/||T2|| : 5.2469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.622797 | | 2 3 | 2 1 | 81 | | 0.243593 | | 3 2 | 1 1 | 49 | | 0.622797 | | 3 2 | 2 1 | 50 | | 0.243593 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.010448 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007537 | | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | 0.009687 | | 3 2 1 1 | 5 1 2 1 | 36 1 | 36 | 0.008175 | | 3 2 1 1 | 2 1 3 1 | 64 1 | 64 | -0.007919 | | 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.008576 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 329 | -0.007537 | | 3 2 1 1 | 1 1 2 2 | 32 32 | 5116 | 0.010370 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 5117 | 0.010223 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.009687 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 5280 | 0.010223 | | 3 2 1 1 | 1 5 1 2 | 1 36 | 5741 | 0.008175 | | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.029745 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.023681 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.016803 | | 3 2 1 1 | 1 2 1 3 | 1 64 | 10333 | -0.007919 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.023681 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.013138 | | 3 2 1 1 | 3 2 3 3 | 65 64 | 10397 | 0.008936 | | 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | 0.008576 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.016803 | | 3 2 1 1 | 2 3 3 3 | 64 65 | 10560 | 0.008936 | | 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.007859 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010835 | | 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.010104 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.014469 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.010053 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.008719 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.009789 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.007992 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.007992 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.009789 | | 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | -0.010104 | | 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | 0.007859 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.014469 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.010053 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | -0.008719 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.010835 | | 4 1 2 2 | 4 20 1 1 | 97 113 | 18465 | 0.009859 | | 1 1 3 2 | 40 1 1 1 | 149 94 | 15401 | 0.010084 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.010102 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.031327 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.011163 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.008642 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.010548 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.021021 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.015391 | | 4 1 1 1 | 16 46 1 2 | 16 101 | 37912 | -0.007490 | | 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | 0.008367 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.010102 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.031327 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.011163 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.008642 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.010548 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.021021 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.015391 | | 4 1 1 1 | 13 55 1 3 | 13 165 | 44949 | -0.007490 | | 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | 0.008367 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.023161 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.018374 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.009627 | | 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.011944 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.016787 | | 3 1 2 1 | 26 45 1 2 | 74 100 | 37860 | 0.007998 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.035481 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.033239 | | 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.012374 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.015969 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.009003 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.011219 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.023161 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.018374 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.009627 | | 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.011944 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.016787 | | 3 1 2 1 | 23 54 1 3 | 71 164 | 44897 | 0.007998 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.032321 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.029160 | | 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | 0.011923 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.007699 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.013132 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.032321 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.029160 | | 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.011923 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.007699 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.013132 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.007674 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.010196 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.035481 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.033239 | | 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | 0.012374 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.015969 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.007674 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.010196 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.009003 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.011219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.196464 Printed all double excitations greater than 0.007489 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6982531287 19.0004341606 2 0.7446046257 20.2617225532 3 0.7552841691 20.5523277126 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.527356825153220 @@ 4 2 -111.481005328187649 @@ 4 3 -111.470325784760519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3612 % Double Excitation Contribution (+/-): 0.1483 % / 0.4906 % ||T1||/||T2|| : 12.4713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.250607 | | 3 2 | 1 1 | 49 | | -0.250607 | | 4 1 | 1 3 | 33 | | 0.893091 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.019040 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.025533 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.018907 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.016376 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.016376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0438 % Double Excitation Contribution (+/-): 0.2483 % / 0.7079 % ||T1||/||T2|| : 10.1773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.532143 | | 2 3 | 2 1 | 81 | | 0.273727 | | 3 2 | 1 1 | 49 | | 0.532143 | | 3 2 | 2 1 | 50 | | 0.273727 | | 4 1 | 1 3 | 33 | | 0.436465 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.007780 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.005449 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.007780 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.005449 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004106 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.004600 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.010143 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.008003 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.007593 | | 1 2 3 1 | 40 5 1 3 | 149 67 | (+) 10973 | 0.004417 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.010143 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.008003 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.007593 | | 3 1 1 2 | 5 1 3 1 | 67 94 | (+) 15319 | 0.004417 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.004600 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004106 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.009826 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.013163 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.005923 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.009602 | | 4 1 1 1 | 16 13 1 2 | 16 68 | (-) 34282 | 0.005780 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.004042 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.004177 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.008426 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.012814 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.004442 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.004414 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.003925 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.004095 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.006745 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.008868 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004349 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.006484 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004042 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.004177 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.008426 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.012814 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.004442 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.004414 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.003925 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004095 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.006745 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.008868 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004349 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.006484 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.007395 | | 3 1 2 1 | 16 13 1 2 | 64 68 | (-) 34330 | 0.007174 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.008799 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.009429 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006532 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.007534 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | -0.004944 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.004864 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.005983 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.006921 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.012317 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.013516 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.005145 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006731 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.004717 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.005761 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.008799 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.009429 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006532 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.007534 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.004944 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.004864 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.005983 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.006921 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.010944 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011759 | | 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.004929 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.005520 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.007395 | | 2 1 3 1 | 16 13 1 2 | 95 68 | (-) 34361 | 0.007174 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.010944 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.010577 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011759 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.006062 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.004929 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.005247 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.005520 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.003970 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.005182 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.012317 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.013516 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.005145 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006731 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.003970 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.005182 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.010577 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.004717 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.005761 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.006062 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.005247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.003911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8524 % Double Excitation Contribution (+/-): 0.3190 % / 0.8286 % ||T1||/||T2|| : 9.2810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.619111 | | 2 3 | 2 1 | 81 | | 0.267523 | | 3 2 | 1 1 | 49 | | -0.619111 | | 3 2 | 2 1 | 50 | | -0.267523 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.005188 | | 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | 0.004852 | | 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | 0.004308 | | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | 0.005132 | | 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 5117 | 0.005174 | | 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | 0.004852 | | 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 5280 | 0.005174 | | 3 2 1 1 | 1 1 1 3 | 1 63 | (+) 10169 | -0.005397 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.012712 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.010938 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.007496 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.010938 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.006207 | | 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | 0.004308 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.007496 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | 0.004856 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.004856 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.004856 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004856 | | 4 1 2 2 | 4 20 1 1 | 97 113 | (-) 18465 | -0.004974 | | 1 1 3 2 | 40 1 1 1 | 149 94 | (-) 15401 | 0.004974 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.004789 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.004965 | | 4 1 1 1 | 14 45 1 2 | 14 100 | (+) 37800 | 0.004487 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.010511 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.015325 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.005923 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005489 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.004310 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.005296 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.005176 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.008028 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.010345 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.005774 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007614 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004789 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.004965 | | 4 1 1 1 | 11 54 1 3 | 11 164 | (+) 44837 | -0.004487 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.010511 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.015325 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005923 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005489 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.004310 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005296 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005176 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.008028 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.010345 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.005774 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.007614 | | 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | 0.004310 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.010542 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.011328 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.007836 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.009019 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | 0.004333 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.004693 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.005909 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.005846 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.007152 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.008246 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.016849 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.016567 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.006273 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.007990 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.004685 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.005713 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.010542 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.011328 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.007836 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.009019 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.004333 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.004693 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.005909 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.005846 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.007152 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.008246 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.013686 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013857 | | 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.005702 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.006440 | | 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.004310 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.013686 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.013258 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013857 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.007644 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | 0.005702 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.006306 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.006440 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.005555 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.016849 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016567 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.006273 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.007990 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.005555 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.013258 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.004685 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.005713 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.007644 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.006306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.004285 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -112.2256099538424792 Iter. 1: Coupled cluster CCSD energy : -112.2287432722017968 Iter. 2: Coupled cluster CCSD energy : -112.2332455646908613 Iter. 3: Coupled cluster CCSD energy : -112.2331808344040240 Iter. 4: Coupled cluster CCSD energy : -112.2331505892831842 Iter. 5: Coupled cluster CCSD energy : -112.2331578639455643 Iter. 6: Coupled cluster CCSD energy : -112.2331567500413882 Iter. 7: Coupled cluster CCSD energy : -112.2331566916148944 Iter. 8: Coupled cluster CCSD energy : -112.2331566918557542 CCSD energy converged to within 0.10D-07 is -112.233156691856 Final 2-norm of the CC vector function: 2.66718750D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.8866556500 Total RSTAR energy: -112.2256099538 Total CCSD energy: -112.2331566919 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 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 0.4391693633 11.9504062783 2 0.4835319834 13.1575745791 3 0.6251440316 17.0110344302 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.793987328543466 @@ 1 2 -111.749624708417798 @@ 1 3 -111.608012660263910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6006 % Double Excitation Contribution : 4.3994 % ||T1||/||T2|| : 4.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.968116 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.063002 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.086802 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.066563 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.061298 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.061298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195551 Printed all double excitations greater than 0.041949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2260 % Double Excitation Contribution : 3.7740 % ||T1||/||T2|| : 5.0495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.966405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.055639 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.104801 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.077089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196190 Printed all double excitations greater than 0.038854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3232 % Double Excitation Contribution : 4.6768 % ||T1||/||T2|| : 4.5147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.959143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.053684 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.098322 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | -0.075614 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.061299 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.061299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195267 Printed all double excitations greater than 0.043252 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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 0.4095445324 11.1442736224 2 0.4491073491 12.2208326289 3 0.6095039992 16.5854474994 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.823612159450263 @@ 1 2 -111.784049342718802 @@ 1 3 -111.623652692668770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1700 % Double Excitation Contribution (+/-): 0.1543 % / 0.6757 % ||T1||/||T2|| : 10.9311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.823102 | | 1 1 | 2 3 | 112 | | 0.529607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.021339 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.025473 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.024368 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.024368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9983 % Double Excitation Contribution (+/-): 0.1413 % / 0.8604 % ||T1||/||T2|| : 9.9416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.522323 | | 1 1 | 2 3 | 112 | | 0.812409 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.047135 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.029308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7460 % Double Excitation Contribution (+/-): 0.2168 % / 1.0372 % ||T1||/||T2|| : 8.8739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.951313 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.030926 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.037985 | | 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | -0.029415 | | 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | -0.029913 | | 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | -0.029913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022396 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.4173139603 11.3556905098 2 0.5497970198 14.9607379429 3 0.6694660513 18.2170979369 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.815842731558590 @@ 2 2 -111.683359672067652 @@ 2 3 -111.563690640575317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1711 % Double Excitation Contribution : 4.8289 % ||T1||/||T2|| : 4.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.957689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.073100 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.106461 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.078442 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.046193 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.047587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195111 Printed all double excitations greater than 0.043950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4393 % Double Excitation Contribution : 3.5607 % ||T1||/||T2|| : 5.2043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.944852 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.069747 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.047973 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.038342 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.038274 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.039080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.196407 Printed all double excitations greater than 0.037740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3052 % Double Excitation Contribution : 4.6948 % ||T1||/||T2|| : 4.5056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.904385 | | 2 1 | 2 2 | 33 | | 0.251761 | | 2 1 | 3 2 | 34 | | -0.233305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.049193 | | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.044685 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.053955 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.056109 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.058097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195249 Printed all double excitations greater than 0.043335 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.3633466900 9.8871663833 2 0.4967045367 13.5160179868 3 0.6453875125 17.5618875673 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.869810001844201 @@ 2 2 -111.736452155160620 @@ 2 3 -111.587769179342317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2304 % Double Excitation Contribution (+/-): 0.1063 % / 0.6633 % ||T1||/||T2|| : 11.3552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.845734 | | 2 1 | 2 3 | 64 | | 0.447335 | | 2 1 | 3 3 | 65 | | -0.267038 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.021324 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.032741 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.026465 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.019760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9451 % Double Excitation Contribution (+/-): 0.1594 % / 0.8955 % ||T1||/||T2|| : 9.6848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.494246 | | 2 1 | 2 3 | 64 | | 0.820566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024122 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020556 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.021478 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.027931 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.031312 | | 4 1 3 1 | 2 33 1 2 | 150 88 | (-) 14418 | 0.021166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5836 % Double Excitation Contribution (+/-): 0.3462 % / 1.0703 % ||T1||/||T2|| : 8.3426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.832196 | | 2 1 | 2 2 | 33 | | 0.430579 | | 2 1 | 3 2 | 34 | | -0.280709 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.024599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023803 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.4173139603 11.3556905098 2 0.5497970198 14.9607379430 3 0.6694660513 18.2170979369 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.815842731558604 @@ 3 2 -111.683359672067454 @@ 3 3 -111.563690640575345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1711 % Double Excitation Contribution : 4.8289 % ||T1||/||T2|| : 4.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.957689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.073100 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.106461 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.078442 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.047587 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.046193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195111 Printed all double excitations greater than 0.043950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4393 % Double Excitation Contribution : 3.5607 % ||T1||/||T2|| : 5.2043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.944852 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.047973 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.069747 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.038342 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.038274 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.039080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.196407 Printed all double excitations greater than 0.037740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3052 % Double Excitation Contribution : 4.6948 % ||T1||/||T2|| : 4.5056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.904385 | | 3 1 | 2 2 | 33 | | 0.251761 | | 3 1 | 3 2 | 34 | | -0.233305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.049193 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.056109 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.058097 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.044685 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.053955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195249 Printed all double excitations greater than 0.043335 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.3633466900 9.8871663833 2 0.4967045367 13.5160179868 3 0.6453875125 17.5618875673 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.869810001844257 @@ 3 2 -111.736452155160350 @@ 3 3 -111.587769179342359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2304 % Double Excitation Contribution (+/-): 0.1063 % / 0.6633 % ||T1||/||T2|| : 11.3552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.845734 | | 3 1 | 2 3 | 64 | | 0.447335 | | 3 1 | 3 3 | 65 | | -0.267038 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.021324 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.032741 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.026465 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.019760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9451 % Double Excitation Contribution (+/-): 0.1594 % / 0.8955 % ||T1||/||T2|| : 9.6848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.494246 | | 3 1 | 2 3 | 64 | | 0.820566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024122 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020556 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.021478 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.027931 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.031312 | | 1 1 3 1 | 41 33 1 2 | 150 88 | (-) 14418 | 0.021166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5836 % Double Excitation Contribution (+/-): 0.3462 % / 1.0703 % ||T1||/||T2|| : 8.3426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.832196 | | 3 1 | 2 2 | 33 | | 0.430579 | | 3 1 | 3 2 | 34 | | -0.280709 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.024599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023803 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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 0.7176504303 19.5282615876 2 0.7520150127 20.4633694416 3 0.7534078800 20.5012712900 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.515506261545653 @@ 4 2 -111.481141679178435 @@ 4 3 -111.479748811837936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9720 % Double Excitation Contribution : 6.0280 % ||T1||/||T2|| : 3.9483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.965570 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.072694 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.057554 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.057554 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.051216 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.069755 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.083925 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.050429 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.069328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.193878 Printed all double excitations greater than 0.049104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3845 % Double Excitation Contribution : 5.6155 % ||T1||/||T2|| : 4.0997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.605873 | | 2 3 | 2 1 | 81 | | 0.257734 | | 3 2 | 1 1 | 49 | | 0.605873 | | 3 2 | 2 1 | 50 | | 0.257734 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.061319 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.065027 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.065027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.194303 Printed all double excitations greater than 0.047394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1113 % Double Excitation Contribution : 3.8887 % ||T1||/||T2|| : 4.9715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.604620 | | 2 3 | 2 1 | 81 | | -0.271414 | | 3 2 | 1 1 | 49 | | 0.604620 | | 3 2 | 2 1 | 50 | | 0.271414 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | 0.008731 | | 3 2 1 1 | 5 1 2 1 | 36 1 | 36 | 0.008748 | | 3 2 1 1 | 2 1 3 1 | 64 1 | 64 | -0.008342 | | 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.009805 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | -0.008731 | | 3 2 1 1 | 1 5 1 2 | 1 36 | 5741 | -0.008748 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.035400 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.024960 | | 3 2 1 1 | 5 1 3 3 | 67 63 | 10235 | -0.014371 | | 3 2 1 1 | 6 1 3 3 | 68 63 | 10236 | -0.008270 | | 3 2 1 1 | 1 2 1 3 | 1 64 | 10333 | 0.008342 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.035400 | | 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | -0.009805 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.024960 | | 3 2 1 1 | 1 5 3 3 | 63 67 | 10887 | 0.014371 | | 3 2 1 1 | 1 6 3 3 | 63 68 | 11051 | 0.008270 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010824 | | 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.011040 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.016720 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.014520 | | 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | 0.008099 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.012781 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.010824 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.016720 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.014520 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.008099 | | 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.012781 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.016720 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.014520 | | 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.012781 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.010824 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.008099 | | 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | 0.011040 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.016720 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.014520 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.012781 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.010824 | | 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | 0.008099 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.009009 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.033658 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.012503 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.012005 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.011715 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.024019 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.017024 | | 4 1 1 1 | 16 46 1 2 | 16 101 | 37912 | -0.008777 | | 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | 0.009324 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.009009 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.033658 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.012503 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.012005 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.011715 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.024019 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.017024 | | 4 1 1 1 | 13 55 1 3 | 13 165 | 44949 | 0.008777 | | 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | -0.009324 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.012005 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.019017 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.015029 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.009089 | | 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.010115 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.014371 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.026458 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.030589 | | 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.011690 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.015614 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.010178 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.014008 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.019017 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.015029 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.009089 | | 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.010115 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.014371 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.026458 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.026523 | | 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.011239 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.012078 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.012005 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.026458 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.026523 | | 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.011239 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.012078 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.008844 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.010870 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.026458 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.030589 | | 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.011690 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.015614 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.008844 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.010870 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.010178 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.014008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.196073 Printed all double excitations greater than 0.007888 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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 0.6948427775 18.9076337839 2 0.7402367038 20.1428653534 3 0.7479626822 20.3530999197 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.538313914361567 @@ 4 2 -111.492919988056087 @@ 4 3 -111.485194009668291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0847 % Double Excitation Contribution (+/-): 0.1428 % / 0.7725 % ||T1||/||T2|| : 10.4046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.229602 | | 3 2 | 1 1 | 49 | | -0.229602 | | 4 1 | 1 3 | 33 | | 0.905809 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.025136 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.035983 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.027173 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.020260 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.020260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7758 % Double Excitation Contribution (+/-): 0.2195 % / 1.0047 % ||T1||/||T2|| : 8.9826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.534305 | | 2 3 | 2 1 | 81 | | 0.284242 | | 3 2 | 1 1 | 49 | | 0.534305 | | 3 2 | 2 1 | 50 | | 0.284242 | | 4 1 | 1 3 | 33 | | 0.402458 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.018251 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.012506 | | 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | 0.007814 | | 3 2 1 1 | 6 1 3 3 | 68 63 | (-) 10236 | 0.004539 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.018251 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.012506 | | 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | -0.007814 | | 3 2 1 1 | 1 6 3 3 | 63 68 | (-) 11051 | -0.004539 | | 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | -0.004486 | | 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.005050 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.004825 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.013628 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.004992 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.013052 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005343 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.012393 | | 1 2 3 1 | 42 3 1 3 | 151 65 | (-) 10647 | -0.004708 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.013628 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.013052 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.012393 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.004825 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.004992 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005343 | | 3 1 1 2 | 3 3 3 1 | 65 96 | (-) 15645 | 0.004708 | | 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.004486 | | 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.005050 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.013012 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.017618 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.007983 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.012930 | | 4 1 1 1 | 16 13 1 2 | 16 68 | (-) 34282 | 0.007571 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.008924 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.014564 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.005107 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005274 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.005690 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.004813 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.007419 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.010656 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004897 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.007545 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.008924 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.014564 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005107 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005274 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.005690 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004813 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.007419 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.010656 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004897 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.007545 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.007946 | | 3 1 2 1 | 16 13 1 2 | 64 68 | (-) 34330 | 0.007350 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.007211 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.008230 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.005118 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006499 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.004862 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.006228 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.011364 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.013883 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.005418 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.007052 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.005166 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.006827 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.007211 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.008230 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.005118 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006499 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.004862 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.006228 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.009004 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.010657 | | 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.004532 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.005174 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.007946 | | 2 1 3 1 | 16 13 1 2 | 95 68 | (-) 34361 | 0.007350 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.009004 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008316 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.010657 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.004908 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.004532 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.005174 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.005622 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.011364 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.013883 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.005418 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.007052 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.005622 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008316 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.005166 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.006827 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.004908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.004426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0957 % Double Excitation Contribution (+/-): 0.2736 % / 1.6307 % ||T1||/||T2|| : 7.1773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.603414 | | 2 3 | 2 1 | 81 | | 0.286847 | | 3 2 | 1 1 | 49 | | -0.603414 | | 3 2 | 2 1 | 50 | | -0.286847 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.037468 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.038117 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.038117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.198087 Printed all double excitations greater than 0.027599 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -112.2331566918557542 Iter. 1: Coupled cluster CC3 energy : -112.2434253246719749 Iter. 2: Coupled cluster CC3 energy : -112.2434858753781981 Iter. 3: Coupled cluster CC3 energy : -112.2436796647396449 Iter. 4: Coupled cluster CC3 energy : -112.2436991611410235 Iter. 5: Coupled cluster CC3 energy : -112.2436937793143557 Iter. 6: Coupled cluster CC3 energy : -112.2436944728339654 Iter. 7: Coupled cluster CC3 energy : -112.2436944419645499 Iter. 8: Coupled cluster CC3 energy : -112.2436944329623287 CC3 energy converged to within 0.10D-07 is -112.243694432962 Final 2-norm of the CC vector function: 9.51910564D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.8866556500 Total RSTAR energy: -112.2331566919 Total CC3 energy: -112.2436944330 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 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= 0.625144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4367018740 11.8832624797 2 0.4815105284 13.1025679885 3 0.6227670849 16.9463544217 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.806992558922332 @@ 1 2 -111.762183904595290 @@ 1 3 -111.620927348019308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5936 % Double Excitation Contribution : 5.4064 % ||T1||/||T2|| : 4.1829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.963073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074136 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.096075 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.069967 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.070276 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.070276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194519 Printed all double excitations greater than 0.046503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6540 % Double Excitation Contribution : 4.3460 % ||T1||/||T2|| : 4.6914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.963935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.060192 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.112648 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.079352 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.042795 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.042795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3211 % Double Excitation Contribution : 5.6789 % ||T1||/||T2|| : 4.0754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.954486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.062474 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.109506 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | -0.079428 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.069734 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.069734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194238 Printed all double excitations greater than 0.047661 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= 0.622767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436703 11.883282 2 0.481511 13.102567 3 0.622768 16.946390 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.620926032120607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5936 % Double Excitation Contribution : 5.4064 % ||T1||/||T2|| : 4.1829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.963073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074136 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.096075 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.069967 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.070276 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.070276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194519 Printed all double excitations greater than 0.046503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6540 % Double Excitation Contribution : 4.3460 % ||T1||/||T2|| : 4.6914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.963935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.060192 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.112648 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.079352 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.042795 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.042795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3211 % Double Excitation Contribution : 5.6789 % ||T1||/||T2|| : 4.0754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.954486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.062474 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.109506 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | -0.079428 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.069734 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.069734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194238 Printed all double excitations greater than 0.047661 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= 0.481511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436848 11.887231 2 0.481596 13.104889 Converged root to diff. -0.000085 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.762098599666146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6461 % Double Excitation Contribution : 5.3539 % ||T1||/||T2|| : 4.2045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.963346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.073434 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095511 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.069808 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.069857 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.069857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194572 Printed all double excitations greater than 0.046277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6823 % Double Excitation Contribution : 4.3177 % ||T1||/||T2|| : 4.7075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.964081 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.059924 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.112191 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.079272 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.042531 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.042531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041558 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436892 11.888431 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.806802616071465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6612 % Double Excitation Contribution : 5.3388 % ||T1||/||T2|| : 4.2108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.963422 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.073233 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095343 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.069764 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.069735 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.069735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194588 Printed all double excitations greater than 0.046212 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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= 0.609504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4080947602 11.1048233132 2 0.4479632442 12.1896999488 3 0.6074667025 16.5300098362 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.835599672788462 @@ 1 2 -111.795731188801994 @@ 1 3 -111.636227730471063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9925 % Double Excitation Contribution (+/-): 0.1920 % / 0.8155 % ||T1||/||T2|| : 9.9122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.828269 | | 1 1 | 2 3 | 112 | | 0.519893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024581 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.027045 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.027988 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.027988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7971 % Double Excitation Contribution (+/-): 0.1733 % / 1.0296 % ||T1||/||T2|| : 9.0627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.500384 | | 1 1 | 2 3 | 112 | | 0.825520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.053002 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.030973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4497 % Double Excitation Contribution (+/-): 0.2654 % / 1.2849 % ||T1||/||T2|| : 7.9689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.952505 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.036515 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.042498 | | 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | -0.031092 | | 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | -0.034085 | | 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | -0.034085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024902 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= 0.607467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408094 11.104809 2 0.447962 12.189662 3 0.607465 16.529975 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.636228999525812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9925 % Double Excitation Contribution (+/-): 0.1920 % / 0.8155 % ||T1||/||T2|| : 9.9122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.828275 | | 1 1 | 2 3 | 112 | | 0.519885 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024581 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.027045 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.027988 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.027988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7971 % Double Excitation Contribution (+/-): 0.1733 % / 1.0296 % ||T1||/||T2|| : 9.0627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.500380 | | 1 1 | 2 3 | 112 | | 0.825523 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.053002 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.030973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4497 % Double Excitation Contribution (+/-): 0.2654 % / 1.2849 % ||T1||/||T2|| : 7.9689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.952506 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.036515 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.042498 | | 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | -0.031092 | | 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | -0.034085 | | 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | -0.034085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024902 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= 0.447962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408201 11.107715 2 0.448034 12.191632 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.795660178355703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0014 % Double Excitation Contribution (+/-): 0.1902 % / 0.8085 % ||T1||/||T2|| : 9.9568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.827915 | | 1 1 | 2 3 | 112 | | 0.520553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024346 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.026957 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.027810 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.027810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8078 % Double Excitation Contribution (+/-): 0.1717 % / 1.0205 % ||T1||/||T2|| : 9.1037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.501737 | | 1 1 | 2 3 | 112 | | 0.824761 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.052608 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.030887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021838 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408226 11.108394 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.835468461290901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0031 % Double Excitation Contribution (+/-): 0.1898 % / 0.8071 % ||T1||/||T2|| : 9.9653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.827934 | | 1 1 | 2 3 | 112 | | 0.520538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024310 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.026942 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.027778 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.027778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019969 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.669466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4153093407 11.3011420359 2 0.5480729213 14.9138228352 3 0.6676419270 18.1674609895 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.828385092256283 @@ 2 2 -111.695621511712304 @@ 2 3 -111.576052505990390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2543 % Double Excitation Contribution : 5.7457 % ||T1||/||T2|| : 4.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.953333 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084160 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.116443 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.081512 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.053120 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.054379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194169 Printed all double excitations greater than 0.047940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7256 % Double Excitation Contribution : 4.2744 % ||T1||/||T2|| : 4.7324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.941992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.078895 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.054752 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.044343 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.042273 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.042730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.041349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7898 % Double Excitation Contribution : 6.2102 % ||T1||/||T2|| : 3.8862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.896754 | | 2 1 | 2 2 | 33 | | 0.250626 | | 2 1 | 3 2 | 34 | | -0.232505 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.061645 | | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.056124 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.063360 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.068688 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.067676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193690 Printed all double excitations greater than 0.049840 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= 0.667642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415310 11.301172 2 0.548074 14.913865 3 0.667640 18.167402 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.576054680409314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2543 % Double Excitation Contribution : 5.7457 % ||T1||/||T2|| : 4.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.953333 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084160 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.116443 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.081512 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.053120 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.054379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194169 Printed all double excitations greater than 0.047940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7256 % Double Excitation Contribution : 4.2744 % ||T1||/||T2|| : 4.7324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.941993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.078895 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.054752 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.044343 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.042273 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.042730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.041349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7898 % Double Excitation Contribution : 6.2102 % ||T1||/||T2|| : 3.8862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.896754 | | 2 1 | 2 2 | 33 | | 0.250626 | | 2 1 | 3 2 | 34 | | -0.232505 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.061645 | | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.056124 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.063360 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.068688 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.067676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193690 Printed all double excitations greater than 0.049840 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= 0.548074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415412 11.303926 2 0.548202 14.917345 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= 0.548202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415412 11.303924 2 0.548202 14.917343 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 -111.695492163357628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2939 % Double Excitation Contribution : 5.7061 % ||T1||/||T2|| : 4.0651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.953535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.083598 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115957 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.081406 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.052841 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.054110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194210 Printed all double excitations greater than 0.047775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7514 % Double Excitation Contribution : 4.2486 % ||T1||/||T2|| : 4.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.942133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.078618 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.054537 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.044074 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.042086 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.042605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.195705 Printed all double excitations greater than 0.041224 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415518 11.306824 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415518 11.306822 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 -111.828176349376605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3331 % Double Excitation Contribution : 5.6669 % ||T1||/||T2|| : 4.0800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.953744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.083048 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115480 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.081297 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.052567 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.053846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194250 Printed all double excitations greater than 0.047611 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.645388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3625855111 9.8664536523 2 0.4953293676 13.4785977317 3 0.6440128108 17.5244800307 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.881108921834624 @@ 2 2 -111.748365065381421 @@ 2 3 -111.599681622164965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0946 % Double Excitation Contribution (+/-): 0.1258 % / 0.7796 % ||T1||/||T2|| : 10.4616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.846578 | | 2 1 | 2 3 | 64 | | 0.444778 | | 2 1 | 3 3 | 65 | | -0.266190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024447 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035760 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.027605 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7242 % Double Excitation Contribution (+/-): 0.1936 % / 1.0823 % ||T1||/||T2|| : 8.7966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.491079 | | 2 1 | 2 3 | 64 | | 0.821393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026599 | | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.022820 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.024684 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032458 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1302 % Double Excitation Contribution (+/-): 0.4699 % / 1.4000 % ||T1||/||T2|| : 7.2443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.831820 | | 2 1 | 2 2 | 33 | | 0.425796 | | 2 1 | 3 2 | 34 | | -0.281555 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.028336 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.028975 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.027580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027348 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= 0.644013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362586 9.866453 2 0.495329 13.478589 3 0.644009 17.524369 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.599685720295327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0946 % Double Excitation Contribution (+/-): 0.1258 % / 0.7796 % ||T1||/||T2|| : 10.4616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.846579 | | 2 1 | 2 3 | 64 | | 0.444775 | | 2 1 | 3 3 | 65 | | -0.266190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024447 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035760 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.027605 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7242 % Double Excitation Contribution (+/-): 0.1936 % / 1.0823 % ||T1||/||T2|| : 8.7966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.491073 | | 2 1 | 2 3 | 64 | | 0.821395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026599 | | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.022820 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.024684 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032458 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1302 % Double Excitation Contribution (+/-): 0.4699 % / 1.4000 % ||T1||/||T2|| : 7.2443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.831820 | | 2 1 | 2 2 | 33 | | 0.425796 | | 2 1 | 3 2 | 34 | | -0.281555 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.028336 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.028975 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.027580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027348 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= 0.495329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362682 9.869088 2 0.495454 13.481979 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= 0.495454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362682 9.869088 2 0.495454 13.481980 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 -111.748240784513683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1005 % Double Excitation Contribution (+/-): 0.1250 % / 0.7745 % ||T1||/||T2|| : 10.4965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.846637 | | 2 1 | 2 3 | 64 | | 0.444772 | | 2 1 | 3 3 | 65 | | -0.266129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024266 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035586 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.027560 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7348 % Double Excitation Contribution (+/-): 0.1921 % / 1.0731 % ||T1||/||T2|| : 8.8340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.490900 | | 2 1 | 2 3 | 64 | | 0.821550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026409 | | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.022712 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.024526 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032227 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022496 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362766 9.871355 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.880928804932566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1054 % Double Excitation Contribution (+/-): 0.1244 % / 0.7702 % ||T1||/||T2|| : 10.5252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.846705 | | 2 1 | 2 3 | 64 | | 0.444739 | | 2 1 | 3 3 | 65 | | -0.266064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024121 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035446 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.027522 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018917 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.669466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4153093407 11.3011420359 2 0.5480729213 14.9138228352 3 0.6676419270 18.1674609895 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.828385092256184 @@ 3 2 -111.695621511712204 @@ 3 3 -111.576052505990333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2543 % Double Excitation Contribution : 5.7457 % ||T1||/||T2|| : 4.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.953333 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084160 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.116443 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.081512 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.054379 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.053120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194169 Printed all double excitations greater than 0.047940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7256 % Double Excitation Contribution : 4.2744 % ||T1||/||T2|| : 4.7324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.941992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.054752 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.078895 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.044343 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.042273 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.042730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.041349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7898 % Double Excitation Contribution : 6.2102 % ||T1||/||T2|| : 3.8862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.896754 | | 3 1 | 2 2 | 33 | | 0.250626 | | 3 1 | 3 2 | 34 | | -0.232505 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.061645 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.068688 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.067676 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.056124 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.063360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193690 Printed all double excitations greater than 0.049840 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= 0.667642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415310 11.301172 2 0.548074 14.913865 3 0.667640 18.167402 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.576054680409257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2543 % Double Excitation Contribution : 5.7457 % ||T1||/||T2|| : 4.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.953333 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084160 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.116443 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.081512 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.054379 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.053120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194169 Printed all double excitations greater than 0.047940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7256 % Double Excitation Contribution : 4.2744 % ||T1||/||T2|| : 4.7324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.941993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.054752 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.078895 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.044343 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.042273 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.042730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.041349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7898 % Double Excitation Contribution : 6.2102 % ||T1||/||T2|| : 3.8862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.896754 | | 3 1 | 2 2 | 33 | | 0.250626 | | 3 1 | 3 2 | 34 | | -0.232505 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.061645 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.068688 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.067676 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.056124 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.063360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193690 Printed all double excitations greater than 0.049840 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= 0.548074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415412 11.303926 2 0.548202 14.917345 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= 0.548202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415412 11.303924 2 0.548202 14.917343 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 -111.695492163357542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2939 % Double Excitation Contribution : 5.7061 % ||T1||/||T2|| : 4.0651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.953535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.083598 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115957 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.081406 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.054110 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.052841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194210 Printed all double excitations greater than 0.047775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7514 % Double Excitation Contribution : 4.2486 % ||T1||/||T2|| : 4.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.942133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.054537 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.078618 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.044074 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.042086 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.042605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.195705 Printed all double excitations greater than 0.041224 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415518 11.306824 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415518 11.306822 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 -111.828176349376506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3331 % Double Excitation Contribution : 5.6669 % ||T1||/||T2|| : 4.0800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.953744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.083048 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115480 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.081297 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.053846 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.052567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194250 Printed all double excitations greater than 0.047611 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.645388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3625855111 9.8664536523 2 0.4953293676 13.4785977317 3 0.6440128108 17.5244800307 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.881108921834624 @@ 3 2 -111.748365065381236 @@ 3 3 -111.599681622164951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0946 % Double Excitation Contribution (+/-): 0.1258 % / 0.7796 % ||T1||/||T2|| : 10.4616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.846578 | | 3 1 | 2 3 | 64 | | 0.444778 | | 3 1 | 3 3 | 65 | | -0.266190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024447 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035760 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.027605 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.022513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7242 % Double Excitation Contribution (+/-): 0.1936 % / 1.0823 % ||T1||/||T2|| : 8.7966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.491079 | | 3 1 | 2 3 | 64 | | 0.821393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026599 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024684 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.022820 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032458 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1302 % Double Excitation Contribution (+/-): 0.4699 % / 1.4000 % ||T1||/||T2|| : 7.2443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.831820 | | 3 1 | 2 2 | 33 | | 0.425796 | | 3 1 | 3 2 | 34 | | -0.281555 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.028336 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.027580 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.028975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027348 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= 0.644013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362586 9.866453 2 0.495329 13.478589 3 0.644009 17.524369 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.599685720295312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0946 % Double Excitation Contribution (+/-): 0.1258 % / 0.7796 % ||T1||/||T2|| : 10.4616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.846579 | | 3 1 | 2 3 | 64 | | 0.444775 | | 3 1 | 3 3 | 65 | | -0.266190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024447 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035760 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.027605 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.022513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7242 % Double Excitation Contribution (+/-): 0.1936 % / 1.0823 % ||T1||/||T2|| : 8.7966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.491073 | | 3 1 | 2 3 | 64 | | 0.821395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026599 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024684 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.022820 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032458 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1302 % Double Excitation Contribution (+/-): 0.4699 % / 1.4000 % ||T1||/||T2|| : 7.2443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.831820 | | 3 1 | 2 2 | 33 | | 0.425796 | | 3 1 | 3 2 | 34 | | -0.281555 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.028336 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.027580 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.028975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027348 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= 0.495329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362682 9.869088 2 0.495454 13.481979 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= 0.495454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362682 9.869088 2 0.495454 13.481980 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 -111.748240784513513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1005 % Double Excitation Contribution (+/-): 0.1250 % / 0.7745 % ||T1||/||T2|| : 10.4965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.846637 | | 3 1 | 2 3 | 64 | | 0.444772 | | 3 1 | 3 3 | 65 | | -0.266129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024266 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035586 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.027560 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.022397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7348 % Double Excitation Contribution (+/-): 0.1921 % / 1.0731 % ||T1||/||T2|| : 8.8340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.490900 | | 3 1 | 2 3 | 64 | | 0.821550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026409 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024526 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.022712 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032227 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022496 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362766 9.871355 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.880928804932566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1054 % Double Excitation Contribution (+/-): 0.1244 % / 0.7702 % ||T1||/||T2|| : 10.5252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.846705 | | 3 1 | 2 3 | 64 | | 0.444739 | | 3 1 | 3 3 | 65 | | -0.266064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024121 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035446 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.027522 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.022304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018917 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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= 0.753408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7138214277 19.4240691261 2 0.7478178563 20.3491590073 3 0.7504239284 20.4200738355 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.529873005274311 @@ 4 2 -111.495876576643980 @@ 4 3 -111.493270504580806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4922 % Double Excitation Contribution : 8.5078 % ||T1||/||T2|| : 3.2793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.948496 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.105278 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.081596 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.061509 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.081596 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.066113 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.061509 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.076571 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.087723 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.069759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191303 Printed all double excitations greater than 0.058336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5197 % Double Excitation Contribution : 7.4803 % ||T1||/||T2|| : 3.5169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.598416 | | 2 3 | 2 1 | 81 | | 0.248245 | | 3 2 | 1 1 | 49 | | 0.598416 | | 3 2 | 2 1 | 50 | | 0.248245 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.081494 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.079445 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.079445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.192374 Printed all double excitations greater than 0.054700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0362 % Double Excitation Contribution : 4.9638 % ||T1||/||T2|| : 4.3756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.604097 | | 2 3 | 2 1 | 81 | | -0.264329 | | 3 2 | 1 1 | 49 | | 0.604097 | | 3 2 | 2 1 | 50 | | 0.264329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | 0.010006 | | 3 2 1 1 | 5 1 2 1 | 36 1 | 36 | 0.009649 | | 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.010351 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 5117 | 0.009542 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | -0.010006 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 5280 | -0.009542 | | 3 2 1 1 | 1 5 1 2 | 1 36 | 5741 | -0.009649 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.043142 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.030210 | | 3 2 1 1 | 5 1 3 3 | 67 63 | 10235 | -0.016768 | | 3 2 1 1 | 6 1 3 3 | 68 63 | 10236 | -0.009083 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.043142 | | 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | -0.010351 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.030210 | | 3 2 1 1 | 1 5 3 3 | 63 67 | 10887 | 0.016768 | | 3 2 1 1 | 1 6 3 3 | 63 68 | 11051 | 0.009083 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011608 | | 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.013069 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.019153 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.016259 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.014025 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011608 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.019153 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.016259 | | 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.014025 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.019153 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.016259 | | 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.014025 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011608 | | 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | 0.013069 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.019153 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.016259 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.014025 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011608 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.009712 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.042511 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.015406 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.013722 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013569 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.027693 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.018842 | | 4 1 1 1 | 16 46 1 2 | 16 101 | 37912 | -0.009471 | | 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | 0.009687 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.009712 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.042511 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.015406 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.013722 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013569 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.027693 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.018842 | | 4 1 1 1 | 13 55 1 3 | 13 165 | 44949 | 0.009471 | | 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | -0.009687 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.013722 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.024103 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.018749 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.010254 | | 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.011484 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.016236 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.032277 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.034724 | | 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.012785 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.016558 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.011535 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.015112 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.024103 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.018749 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.010254 | | 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.011484 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.016236 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.032277 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.030590 | | 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.012565 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.012924 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.013722 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.032277 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.030590 | | 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.012565 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.012924 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.010362 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.011954 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.032277 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.034724 | | 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.012785 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.016558 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.010362 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.011954 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.011535 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.194973 Printed all double excitations greater than 0.008912 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= 0.750424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.713826 19.424182 2 0.747820 20.349204 3 0.750424 20.420067 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.493270743711179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4929 % Double Excitation Contribution : 8.5071 % ||T1||/||T2|| : 3.2795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.948508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.105270 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.081588 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.061504 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.081588 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.066108 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.061504 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.076573 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.087724 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.069760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191304 Printed all double excitations greater than 0.058334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5193 % Double Excitation Contribution : 7.4807 % ||T1||/||T2|| : 3.5168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.598419 | | 2 3 | 2 1 | 81 | | 0.248248 | | 3 2 | 1 1 | 49 | | 0.598419 | | 3 2 | 2 1 | 50 | | 0.248248 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.081500 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.079450 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.079450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.192374 Printed all double excitations greater than 0.054702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0362 % Double Excitation Contribution : 4.9638 % ||T1||/||T2|| : 4.3756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.604097 | | 2 3 | 2 1 | 81 | | -0.264329 | | 3 2 | 1 1 | 49 | | 0.604097 | | 3 2 | 2 1 | 50 | | 0.264329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | 0.010006 | | 3 2 1 1 | 5 1 2 1 | 36 1 | 36 | 0.009649 | | 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.010351 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 5117 | 0.009542 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | -0.010006 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 5280 | -0.009542 | | 3 2 1 1 | 1 5 1 2 | 1 36 | 5741 | -0.009649 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.043142 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.030210 | | 3 2 1 1 | 5 1 3 3 | 67 63 | 10235 | -0.016768 | | 3 2 1 1 | 6 1 3 3 | 68 63 | 10236 | -0.009083 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.043142 | | 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | -0.010351 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.030210 | | 3 2 1 1 | 1 5 3 3 | 63 67 | 10887 | 0.016768 | | 3 2 1 1 | 1 6 3 3 | 63 68 | 11051 | 0.009083 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011608 | | 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.013069 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.019153 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.016259 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.014025 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011608 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.019153 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.016259 | | 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.014025 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.019153 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.016259 | | 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.014025 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011608 | | 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | 0.013069 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.019153 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.016259 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.014025 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011608 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.009712 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.042511 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.015406 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.013722 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013569 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.027693 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.018842 | | 4 1 1 1 | 16 46 1 2 | 16 101 | 37912 | -0.009471 | | 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | 0.009687 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.009712 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.042511 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.015406 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.013722 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013569 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.027693 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.018842 | | 4 1 1 1 | 13 55 1 3 | 13 165 | 44949 | 0.009471 | | 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | -0.009687 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.013722 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.024103 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.018749 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.010254 | | 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.011484 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.016236 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.032277 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.034724 | | 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.012785 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.016558 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.011535 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.015112 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.024103 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.018749 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.010254 | | 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.011484 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.016236 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.032277 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.030590 | | 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.012565 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.012924 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.013722 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.032277 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.030590 | | 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.012565 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.012924 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.010362 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.011954 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.032277 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.034724 | | 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.012785 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.016558 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.010362 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.011954 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.011535 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.194973 Printed all double excitations greater than 0.008912 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= 0.747820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.713829 19.424283 2 0.747826 20.349377 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.495868577402234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4937 % Double Excitation Contribution : 8.5063 % ||T1||/||T2|| : 3.2796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.948522 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.105259 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.081578 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.061498 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.081578 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.066103 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.061498 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.076575 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.087726 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.069761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191305 Printed all double excitations greater than 0.058331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5216 % Double Excitation Contribution : 7.4784 % ||T1||/||T2|| : 3.5174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.598438 | | 2 3 | 2 1 | 81 | | 0.248250 | | 3 2 | 1 1 | 49 | | 0.598438 | | 3 2 | 2 1 | 50 | | 0.248250 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.081484 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.079442 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.079442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.192376 Printed all double excitations greater than 0.054693 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.713829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.713884 19.425778 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.529810205223882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5295 % Double Excitation Contribution : 8.4705 % ||T1||/||T2|| : 3.2872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.948726 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.104728 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.081266 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.061283 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.081266 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.065962 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.061283 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.076479 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.087683 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.069767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191342 Printed all double excitations greater than 0.058208 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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= 0.747963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6938154064 18.8796775936 2 0.7379789119 20.0814277092 3 0.7428286560 20.2133959614 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.549879026588840 @@ 4 2 -111.505715521110631 @@ 4 3 -111.500865776931093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9081 % Double Excitation Contribution (+/-): 0.1752 % / 0.9167 % ||T1||/||T2|| : 9.5175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.229226 | | 3 2 | 1 1 | 49 | | -0.229226 | | 4 1 | 1 3 | 33 | | 0.905705 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028528 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.039088 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.028263 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.022733 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.022733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4449 % Double Excitation Contribution (+/-): 0.2882 % / 1.2669 % ||T1||/||T2|| : 7.9563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.539195 | | 2 3 | 2 1 | 81 | | 0.277620 | | 3 2 | 1 1 | 49 | | 0.539195 | | 3 2 | 2 1 | 50 | | 0.277620 | | 4 1 | 1 3 | 33 | | 0.395870 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.022270 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.015075 | | 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | 0.009050 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.022270 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.015075 | | 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | -0.009050 | | 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | -0.005578 | | 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.005768 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005226 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.015653 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.005300 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.014659 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005600 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.013624 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.015653 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.014659 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.013624 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005226 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.005300 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005600 | | 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.005578 | | 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.005768 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.014662 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.018875 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.008547 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.013229 | | 4 1 1 1 | 16 13 1 2 | 16 68 | (-) 34282 | 0.007565 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.011802 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.018522 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.006321 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.006523 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006617 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.005041 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.005604 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.008791 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.012367 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.005556 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.008409 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.011802 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.018522 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006321 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.006523 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006617 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005041 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005604 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.008791 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.012367 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.005556 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.008409 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.008814 | | 3 1 2 1 | 16 13 1 2 | 64 68 | (-) 34330 | 0.007786 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.009460 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.010440 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006589 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.008154 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.005624 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.007092 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.013974 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015848 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.005968 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.007537 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.005811 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007365 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.009460 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.010440 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006589 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.008154 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.005624 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.007092 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011299 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.012389 | | 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.005092 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.005583 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.008814 | | 2 1 3 1 | 16 13 1 2 | 95 68 | (-) 34361 | 0.007786 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011299 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009802 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.012389 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005606 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.005092 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.005583 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006185 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.013974 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015848 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.005968 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.007537 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006185 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009802 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.005811 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007365 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.004988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1385 % Double Excitation Contribution (+/-): 0.3626 % / 2.4989 % ||T1||/||T2|| : 5.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.601612 | | 2 3 | 2 1 | 81 | | 0.283215 | | 3 2 | 1 1 | 49 | | -0.601612 | | 3 2 | 2 1 | 50 | | -0.283215 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.056122 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.051760 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.034322 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.051760 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.034199 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.034322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.197118 Printed all double excitations greater than 0.033832 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= 0.742829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693813 18.879622 2 0.737973 20.081260 3 0.742823 20.213251 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.500871092848556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9081 % Double Excitation Contribution (+/-): 0.1752 % / 0.9167 % ||T1||/||T2|| : 9.5175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.229252 | | 3 2 | 1 1 | 49 | | -0.229252 | | 4 1 | 1 3 | 33 | | 0.905686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028527 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.039087 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.028262 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.022733 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.022733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4449 % Double Excitation Contribution (+/-): 0.2882 % / 1.2669 % ||T1||/||T2|| : 7.9563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.539184 | | 2 3 | 2 1 | 81 | | 0.277613 | | 3 2 | 1 1 | 49 | | 0.539184 | | 3 2 | 2 1 | 50 | | 0.277613 | | 4 1 | 1 3 | 33 | | 0.395914 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.022270 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.015075 | | 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | 0.009051 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.022270 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.015075 | | 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | -0.009051 | | 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | -0.005578 | | 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.005768 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005226 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.015654 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.005300 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.014660 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005600 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.013624 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.015654 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.014660 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.013624 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005226 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.005300 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005600 | | 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.005578 | | 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.005768 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.014664 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.018877 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.008547 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.013230 | | 4 1 1 1 | 16 13 1 2 | 16 68 | (-) 34282 | 0.007566 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.011802 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.018522 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.006321 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.006523 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006616 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.005041 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.005604 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.008791 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.012367 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.005556 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.008408 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.011802 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.018522 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006321 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.006523 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006616 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005041 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005604 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.008791 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.012367 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.005556 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.008408 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.008815 | | 3 1 2 1 | 16 13 1 2 | 64 68 | (-) 34330 | 0.007787 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.009460 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.010440 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006589 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.008154 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.005624 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.007092 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.013974 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015848 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.005968 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.007537 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.005811 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007365 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.009460 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.010440 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006589 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.008154 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.005624 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.007092 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011299 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.012388 | | 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.005092 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.005583 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.008815 | | 2 1 3 1 | 16 13 1 2 | 95 68 | (-) 34361 | 0.007787 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011299 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009802 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.012388 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005606 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.005092 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.005583 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006185 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.013974 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015848 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.005968 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.007537 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006185 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009802 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.005811 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007365 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.004988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1385 % Double Excitation Contribution (+/-): 0.3626 % / 2.4989 % ||T1||/||T2|| : 5.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.601612 | | 2 3 | 2 1 | 81 | | 0.283215 | | 3 2 | 1 1 | 49 | | -0.601612 | | 3 2 | 2 1 | 50 | | -0.283215 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.056122 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.051760 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.034322 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.051760 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.034199 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.034322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.197118 Printed all double excitations greater than 0.033832 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= 0.737973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693811 18.879570 2 0.737967 20.081103 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.505727471725422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9081 % Double Excitation Contribution (+/-): 0.1752 % / 0.9167 % ||T1||/||T2|| : 9.5176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.229276 | | 3 2 | 1 1 | 49 | | -0.229276 | | 4 1 | 1 3 | 33 | | 0.905668 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028527 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.039086 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.028262 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.022732 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.022732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4448 % Double Excitation Contribution (+/-): 0.2882 % / 1.2669 % ||T1||/||T2|| : 7.9563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.539174 | | 2 3 | 2 1 | 81 | | 0.277607 | | 3 2 | 1 1 | 49 | | 0.539174 | | 3 2 | 2 1 | 50 | | 0.277607 | | 4 1 | 1 3 | 33 | | 0.395956 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.022270 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.015075 | | 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | 0.009051 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.022270 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.015075 | | 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | -0.009051 | | 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | -0.005579 | | 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.005768 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005226 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.015654 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.005300 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.014660 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005600 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.013625 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.015654 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.014660 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.013625 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005226 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.005300 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005600 | | 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.005579 | | 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.005768 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.014665 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.018879 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.008548 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.013231 | | 4 1 1 1 | 16 13 1 2 | 16 68 | (-) 34282 | 0.007566 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.011802 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.018522 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.006321 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.006522 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006616 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.005041 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.005604 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.008791 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.012366 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.005556 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.008408 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.011802 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.018522 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006321 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.006522 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006616 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005041 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005604 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.008791 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.012366 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.005556 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.008408 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.008816 | | 3 1 2 1 | 16 13 1 2 | 64 68 | (-) 34330 | 0.007787 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.009460 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.010440 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006589 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.008154 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.005624 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.007092 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.013973 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015848 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.005968 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.007537 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.005811 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007365 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.009460 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.010440 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006589 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.008154 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.005624 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.007092 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011298 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.012388 | | 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.005092 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.005583 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.008816 | | 2 1 3 1 | 16 13 1 2 | 95 68 | (-) 34361 | 0.007787 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011298 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009802 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.012388 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005606 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.005092 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.005583 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006185 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.013973 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015848 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.005968 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.007537 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006185 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009802 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.005811 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007365 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.004988 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.693811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693839 18.880327 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.549855150769673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9106 % Double Excitation Contribution (+/-): 0.1747 % / 0.9147 % ||T1||/||T2|| : 9.5286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.229312 | | 3 2 | 1 1 | 49 | | -0.229312 | | 4 1 | 1 3 | 33 | | 0.905666 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028477 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.039041 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.028251 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.022701 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.022701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020875 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -111.8866556500 Total MP2 energy: -112.2240930782 Total CC2 energy: -112.2256099538 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4402959 | 11.98106 | 96633.783 | 96.71 | | ^1A1 | 2 | 0.4868168 | 13.24696 | 106843.934 | 97.53 | | ^1A1 | 3 | 0.6264895 | 17.04765 | 137498.553 | 96.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4101114 | 11.15970 | 90009.039 | 99.36 | | ^3A1 | 2 | 0.4500998 | 12.24784 | 98785.480 | 99.22 | | ^3A1 | 3 | 0.6102105 | 16.60467 | 133925.719 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4204190 | 11.44018 | 92271.313 | 96.55 | | ^1B1 | 2 | 0.5513483 | 15.00295 | 121006.953 | 97.43 | | ^1B1 | 3 | 0.6630270 | 18.04188 | 145517.600 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3646174 | 9.92174 | 80024.261 | 99.45 | | ^3B1 | 2 | 0.4989259 | 13.57646 | 109501.567 | 99.24 | | ^3B1 | 3 | 0.6412440 | 17.44914 | 140736.788 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4204190 | 11.44018 | 92271.313 | 96.55 | | ^1B2 | 2 | 0.5513483 | 15.00295 | 121006.953 | 97.43 | | ^1B2 | 3 | 0.6630270 | 18.04188 | 145517.600 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3646174 | 9.92174 | 80024.261 | 99.45 | | ^3B2 | 2 | 0.4989259 | 13.57646 | 109501.567 | 99.24 | | ^3B2 | 3 | 0.6412440 | 17.44914 | 140736.788 | 98.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7245929 | 19.71718 | 159029.765 | 96.79 | | ^1A2 | 2 | 0.7554058 | 20.55564 | 165792.410 | 96.88 | | ^1A2 | 3 | 0.7580220 | 20.62683 | 166366.602 | 96.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6982531 | 19.00043 | 153248.847 | 99.36 | | ^3A2 | 2 | 0.7446046 | 20.26172 | 163421.824 | 99.04 | | ^3A2 | 3 | 0.7552842 | 20.55233 | 165765.713 | 98.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.7853140372 2 ^1A1 -111.7387931652 3 ^1A1 -111.5991204443 1 ^3A1 -111.8154985906 2 ^3A1 -111.7755101862 3 ^3A1 -111.6153994735 1 ^1B1 -111.8051909159 2 ^1B1 -111.6742617013 3 ^1B1 -111.5625829775 1 ^3B1 -111.8609925886 2 ^3B1 -111.7266840998 3 ^3B1 -111.5843659606 1 ^1B2 -111.8051909159 2 ^1B2 -111.6742617013 3 ^1B2 -111.5625829775 1 ^3B2 -111.8609925886 2 ^3B2 -111.7266840998 3 ^3B2 -111.5843659606 1 ^1A2 -111.5010170245 2 ^1A2 -111.4702041465 3 ^1A2 -111.4675879339 1 ^3A2 -111.5273568252 2 ^3A2 -111.4810053282 3 ^3A2 -111.4703257848 Total SCF energy: -111.8866556500 Total RSTAR energy: -112.2256099538 Total CCSD energy: -112.2331566919 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4391694 | 11.95041 | 96386.533 | 95.60 | | ^1A1 | 2 | 0.4835320 | 13.15757 | 106123.003 | 96.23 | | ^1A1 | 3 | 0.6251440 | 17.01103 | 137203.255 | 95.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4095445 | 11.14427 | 89884.634 | 99.17 | | ^3A1 | 2 | 0.4491073 | 12.22083 | 98567.669 | 99.00 | | ^3A1 | 3 | 0.6095040 | 16.58545 | 133770.664 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4173140 | 11.35569 | 91589.827 | 95.17 | | ^1B1 | 2 | 0.5497970 | 14.96074 | 120666.497 | 96.44 | | ^1B1 | 3 | 0.6694661 | 18.21710 | 146930.813 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3633467 | 9.88717 | 79745.380 | 99.23 | | ^3B1 | 2 | 0.4967045 | 13.51602 | 109014.044 | 98.95 | | ^3B1 | 3 | 0.6453875 | 17.56189 | 141646.185 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4173140 | 11.35569 | 91589.827 | 95.17 | | ^1B2 | 2 | 0.5497970 | 14.96074 | 120666.497 | 96.44 | | ^1B2 | 3 | 0.6694661 | 18.21710 | 146930.813 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3633467 | 9.88717 | 79745.380 | 99.23 | | ^3B2 | 2 | 0.4967045 | 13.51602 | 109014.044 | 98.95 | | ^3B2 | 3 | 0.6453875 | 17.56189 | 141646.185 | 98.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7176504 | 19.52826 | 157506.062 | 93.97 | | ^1A2 | 2 | 0.7520150 | 20.46337 | 165048.216 | 94.38 | | ^1A2 | 3 | 0.7534079 | 20.50127 | 165353.915 | 96.11 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6948428 | 18.90763 | 152500.361 | 99.08 | | ^3A2 | 2 | 0.7402367 | 20.14287 | 162463.176 | 98.78 | | ^3A2 | 3 | 0.7479627 | 20.35310 | 164158.832 | 98.10 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.7939873285 2 ^1A1 -111.7496247084 3 ^1A1 -111.6080126603 1 ^3A1 -111.8236121595 2 ^3A1 -111.7840493427 3 ^3A1 -111.6236526927 1 ^1B1 -111.8158427316 2 ^1B1 -111.6833596721 3 ^1B1 -111.5636906406 1 ^3B1 -111.8698100018 2 ^3B1 -111.7364521552 3 ^3B1 -111.5877691793 1 ^1B2 -111.8158427316 2 ^1B2 -111.6833596721 3 ^1B2 -111.5636906406 1 ^3B2 -111.8698100018 2 ^3B2 -111.7364521552 3 ^3B2 -111.5877691793 1 ^1A2 -111.5155062615 2 ^1A2 -111.4811416792 3 ^1A2 -111.4797488118 1 ^3A2 -111.5383139144 2 ^3A2 -111.4929199881 3 ^3A2 -111.4851940097 Total SCF energy: -111.8866556500 Total RSTAR energy: -112.2331566919 Total CC3 energy: -112.2436944330 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4368918 | 11.88843 | 95886.670 | 94.66 | | ^1A1 | 2 | 0.4815958 | 13.10489 | 105698.067 | 95.68 | | ^1A1 | 3 | 0.6227684 | 16.94639 | 136681.864 | 94.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4082260 | 11.10839 | 89595.244 | 99.00 | | ^3A1 | 2 | 0.4480343 | 12.19163 | 98332.152 | 98.81 | | ^3A1 | 3 | 0.6074654 | 16.52998 | 133323.251 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4155181 | 11.30682 | 91195.677 | 94.33 | | ^1B1 | 2 | 0.5482023 | 14.91734 | 120316.490 | 95.75 | | ^1B1 | 3 | 0.6676398 | 18.16740 | 146529.987 | 93.79 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3627656 | 9.87135 | 79617.852 | 99.11 | | ^3B1 | 2 | 0.4954536 | 13.48198 | 108739.506 | 98.73 | | ^3B1 | 3 | 0.6440087 | 17.52437 | 141343.574 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4155181 | 11.30682 | 91195.677 | 94.33 | | ^1B2 | 2 | 0.5482023 | 14.91734 | 120316.490 | 95.75 | | ^1B2 | 3 | 0.6676398 | 18.16740 | 146529.987 | 93.79 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3627656 | 9.87135 | 79617.852 | 99.11 | | ^3B2 | 2 | 0.4954536 | 13.48198 | 108739.506 | 98.73 | | ^3B2 | 3 | 0.6440087 | 17.52437 | 141343.574 | 98.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7138842 | 19.42578 | 156679.476 | 91.53 | | ^1A2 | 2 | 0.7478259 | 20.34938 | 164128.802 | 92.52 | | ^1A2 | 3 | 0.7504237 | 20.42007 | 164698.961 | 95.04 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6938393 | 18.88033 | 152280.119 | 98.91 | | ^3A2 | 2 | 0.7379670 | 20.08110 | 161965.025 | 98.44 | | ^3A2 | 3 | 0.7428233 | 20.21325 | 163030.877 | 97.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.8068026161 2 ^1A1 -111.7620985997 3 ^1A1 -111.6209260321 1 ^3A1 -111.8354684613 2 ^3A1 -111.7956601784 3 ^3A1 -111.6362289995 1 ^1B1 -111.8281763494 2 ^1B1 -111.6954921634 3 ^1B1 -111.5760546804 1 ^3B1 -111.8809288049 2 ^3B1 -111.7482407845 3 ^3B1 -111.5996857203 1 ^1B2 -111.8281763494 2 ^1B2 -111.6954921634 3 ^1B2 -111.5760546804 1 ^3B2 -111.8809288049 2 ^3B2 -111.7482407845 3 ^3B2 -111.5996857203 1 ^1A2 -111.5298102052 2 ^1A2 -111.4958685774 3 ^1A2 -111.4932707437 1 ^3A2 -111.5498551508 2 ^3A2 -111.5057274717 3 ^3A2 -111.5008710928 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 39278.249 9858.830 Date and time (Linux) : Wed Jan 22 17:59:30 2020 Host name : nazare081.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 hours 54 minutes 49 seconds Total wall time used in DALTON: 2 hours 44 minutes 22 seconds Date and time (Linux) : Wed Jan 22 17:59:30 2020 Host name : nazare081.cluster