************************************************************************ *************** 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 13:56:57 2020 Host name : nazare013.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *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 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.29 seconds Total CPU time used in HERMIT: 4.61 seconds Total wall time used in HERMIT: 1.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -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 13:56:58 2020 Host name : nazare013.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.16 seconds WALL time used in FORMSUP is 0.59 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 : 2.478 0.918 .-----------------------------------. | --- 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 13:56:59 2020 Host name : nazare013.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 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 : 2.58 seconds Total wall time used in SIRIUS : 0.94 seconds Date and time (Linux) : Wed Jan 22 13:56:59 2020 Host name : nazare013.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -112.3056916253962072 Iter. 1: Coupled cluster CC2 energy : -112.3056515123649177 Iter. 2: Coupled cluster CC2 energy : -112.3073350668969255 Iter. 3: Coupled cluster CC2 energy : -112.3074928240631323 Iter. 4: Coupled cluster CC2 energy : -112.3074453272358255 Iter. 5: Coupled cluster CC2 energy : -112.3074458470617856 Iter. 6: Coupled cluster CC2 energy : -112.3074471227083535 Iter. 7: Coupled cluster CC2 energy : -112.3074470987413349 Iter. 8: Coupled cluster CC2 energy : -112.3074470401843286 Iter. 9: Coupled cluster CC2 energy : -112.3074470448756443 CC2 energy converged to within 0.10D-07 is -112.307447044876 Final 2-norm of the CC vector function: 3.46849040D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.8866556500 Total MP2 energy: -112.3056916254 Total CC2 energy: -112.3074470449 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4406205932 11.9898962536 2 0.4872049860 13.2575220634 3 0.6268124475 17.0564343368 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.866826451632576 @@ 1 2 -111.820242058863144 @@ 1 3 -111.680634597365525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7074 % Double Excitation Contribution : 3.2926 % ||T1||/||T2|| : 5.4195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.974294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.062875 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.074927 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.052023 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.055736 | | 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | -0.037363 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.055736 | | 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | -0.037363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196680 Printed all double excitations greater than 0.036291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5212 % Double Excitation Contribution : 2.4788 % ||T1||/||T2|| : 6.2724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.973613 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.043676 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.088320 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.048366 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.035347 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.035347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197506 Printed all double excitations greater than 0.031488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4731 % Double Excitation Contribution : 3.5269 % ||T1||/||T2|| : 5.2301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.966606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.051535 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.086962 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.061350 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.055688 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.055688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196441 Printed all double excitations greater than 0.037560 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4106048760 11.1731270395 2 0.4506071394 12.2616439990 3 0.6105395001 16.6136249138 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.896842168867565 @@ 1 2 -111.856839905436431 @@ 1 3 -111.696907544730777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3609 % Double Excitation Contribution (+/-): 0.1581 % / 0.4811 % ||T1||/||T2|| : 12.4684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.820002 | | 1 1 | 2 5 | 222 | | 0.536587 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.019496 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.021913 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.021072 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.021072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2222 % Double Excitation Contribution (+/-): 0.1626 % / 0.6153 % ||T1||/||T2|| : 11.2943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.530416 | | 1 1 | 2 5 | 222 | | 0.810015 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.041934 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.023899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9758 % Double Excitation Contribution (+/-): 0.2460 % / 0.7782 % ||T1||/||T2|| : 9.8307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.953546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030149 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.032684 | | 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | -0.023212 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.026754 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.026754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020240 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4207089622 11.4480732099 2 0.5508981735 14.9907018606 3 0.6632318044 18.0474554505 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.886738082714814 @@ 2 2 -111.756548871341508 @@ 2 3 -111.644215240451203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5436 % Double Excitation Contribution : 3.4564 % ||T1||/||T2|| : 5.2851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.965498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.041984 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.041425 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.068391 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.091487 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.059372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4309 % Double Excitation Contribution : 2.5691 % ||T1||/||T2|| : 6.1583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.950214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.034242 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.033953 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.054257 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.040746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.032057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5076 % Double Excitation Contribution : 4.4924 % ||T1||/||T2|| : 4.6108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.917255 | | 2 1 | 2 4 | 95 | | 0.229552 | | 2 1 | 3 4 | 96 | | -0.216179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.057719 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.052755 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060145 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.061352 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.062207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042391 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3647968978 9.9266285446 2 0.4988890299 13.5754610702 3 0.6413604971 17.4523069026 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.942650147076463 @@ 2 2 -111.808558014994063 @@ 2 3 -111.666086547814430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4524 % Double Excitation Contribution (+/-): 0.1140 % / 0.4336 % ||T1||/||T2|| : 13.4766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.843005 | | 2 1 | 2 5 | 126 | | 0.453568 | | 2 1 | 3 5 | 127 | | -0.268864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.016433 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.016948 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025421 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.019604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2337 % Double Excitation Contribution (+/-): 0.1694 % / 0.5969 % ||T1||/||T2|| : 11.3797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.502074 | | 2 1 | 2 5 | 126 | | 0.817795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.017642 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022466 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023652 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.021285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5646 % Double Excitation Contribution (+/-): 0.4381 % / 0.9974 % ||T1||/||T2|| : 8.2865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.852286 | | 2 1 | 2 4 | 95 | | 0.404871 | | 2 1 | 3 4 | 96 | | -0.265498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.026008 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.027108 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.026748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023962 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4207089622 11.4480732099 2 0.5508981735 14.9907018606 3 0.6632318044 18.0474554505 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.886738082714814 @@ 3 2 -111.756548871341153 @@ 3 3 -111.644215240451203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5436 % Double Excitation Contribution : 3.4564 % ||T1||/||T2|| : 5.2851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.965498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.041425 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.041984 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.068391 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.091487 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.059372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4309 % Double Excitation Contribution : 2.5691 % ||T1||/||T2|| : 6.1583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.950214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.034242 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.033953 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.040746 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.054257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.032057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5076 % Double Excitation Contribution : 4.4924 % ||T1||/||T2|| : 4.6108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.917255 | | 3 1 | 2 4 | 95 | | 0.229552 | | 3 1 | 3 4 | 96 | | -0.216179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.057719 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.061352 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.062207 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.052755 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.060145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042391 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3647968978 9.9266285446 2 0.4988890299 13.5754610703 3 0.6413604971 17.4523069026 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.942650147076478 @@ 3 2 -111.808558014993793 @@ 3 3 -111.666086547814444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4524 % Double Excitation Contribution (+/-): 0.1140 % / 0.4336 % ||T1||/||T2|| : 13.4766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.843005 | | 3 1 | 2 5 | 126 | | 0.453568 | | 3 1 | 3 5 | 127 | | -0.268864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.016433 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.016948 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025421 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.019604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2337 % Double Excitation Contribution (+/-): 0.1694 % / 0.5969 % ||T1||/||T2|| : 11.3797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.502074 | | 3 1 | 2 5 | 126 | | 0.817795 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.017642 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022466 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023652 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.021285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5646 % Double Excitation Contribution (+/-): 0.4381 % / 0.9974 % ||T1||/||T2|| : 8.2865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.852286 | | 3 1 | 2 4 | 95 | | 0.404871 | | 3 1 | 3 4 | 96 | | -0.265498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.026008 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.026748 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.027108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023962 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7251141017 19.7313584176 2 0.7559394637 20.5701591858 3 0.7586277069 20.6433100039 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.582332943169050 @@ 4 2 -111.551507581190947 @@ 4 3 -111.548819338008897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7812 % Double Excitation Contribution : 3.2188 % ||T1||/||T2|| : 5.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.978262 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.050899 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.058575 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.064089 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.041252 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.054259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196755 Printed all double excitations greater than 0.035882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8824 % Double Excitation Contribution : 3.1176 % ||T1||/||T2|| : 5.5745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.611943 | | 2 3 | 2 1 | 113 | | -0.266528 | | 3 2 | 1 1 | 81 | | 0.611943 | | 3 2 | 2 1 | 82 | | 0.266528 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008625 | | 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.007942 | | 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | -0.007071 | | 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008011 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008625 | | 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.007942 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.013250 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010355 | | 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | 0.007071 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.013250 | | 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.008011 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.010355 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007780 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010699 | | 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.009505 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.013932 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.010221 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.008617 | | 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.007780 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.010699 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.013932 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.010221 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.008617 | | 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.007780 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.013932 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.010221 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.008617 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010699 | | 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.009505 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.007780 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.013932 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.010221 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.008617 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.010699 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.008522 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.022342 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.017808 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.009268 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.011556 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.016291 | | 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | 0.007731 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.030263 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.010853 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008522 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010236 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.020446 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.015067 | | 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | -0.007296 | | 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.008237 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.030155 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028732 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.011938 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.013015 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.009713 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.012187 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.007882 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.010264 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.009835 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.008522 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.010236 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.020446 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.015067 | | 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | 0.007296 | | 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | -0.008237 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.030155 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028732 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | -0.011938 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.013015 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.009835 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.022342 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.017808 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.009268 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.011556 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.016291 | | 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | -0.007731 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.030155 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031416 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.011734 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.007226 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.015530 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.007882 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.010264 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.008522 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.030155 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031416 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.011734 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.007226 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.015530 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.030263 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.010853 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.009713 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.012187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.007063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4937 % Double Excitation Contribution : 3.5063 % ||T1||/||T2|| : 5.2460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.621937 | | 2 3 | 2 1 | 113 | | 0.245394 | | 3 2 | 1 1 | 81 | | 0.621937 | | 3 2 | 2 1 | 82 | | 0.245394 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 14075 | 0.010409 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 14077 | -0.007522 | | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.009677 | | 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.008164 | | 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | -0.007917 | | 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008567 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 14527 | -0.007522 | | 3 2 1 1 | 1 1 4 4 | 94 94 | 21112 | 0.010356 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | 0.010231 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009677 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | 0.010231 | | 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | 0.008164 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.029594 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.023647 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.016752 | | 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | -0.007917 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.023647 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.013183 | | 3 2 1 1 | 3 2 5 5 | 127 126 | 28377 | 0.008949 | | 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | 0.008567 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.016752 | | 3 2 1 1 | 2 3 5 5 | 126 127 | 28602 | 0.008949 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007851 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010819 | | 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.010069 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.014439 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.010069 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.008720 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.009774 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.007953 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.007953 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.009774 | | 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | -0.010069 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007851 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.014439 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.010069 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.008720 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010819 | | 4 1 2 2 | 4 20 1 1 | 159 175 | 39483 | 0.009842 | | 1 1 3 2 | 40 1 1 1 | 211 156 | 35241 | 0.010045 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.023075 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.018325 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.009603 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.011924 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.016752 | | 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | 0.007987 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.031244 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.011144 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008631 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010533 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.020988 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.015385 | | 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.008373 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.032243 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.029120 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.011902 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.007667 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.013123 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.009067 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.011301 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.007729 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.010269 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.010107 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008631 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010533 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.020988 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.015385 | | 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.008373 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032243 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.029120 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.011902 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.007667 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.013123 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.010107 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.023075 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.018325 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.009603 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.011924 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.016752 | | 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | 0.007987 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.035398 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.033195 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.012356 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.015956 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.007729 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.010269 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.035398 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.033195 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.012356 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.015956 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.031244 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011144 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.009067 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.011301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.196462 Printed all double excitations greater than 0.007490 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6988074708 19.0155185777 2 0.7450175515 20.2729588373 3 0.7558134769 20.5667309115 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.608639574038861 @@ 4 2 -111.562429493366835 @@ 4 3 -111.551633567957410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3593 % Double Excitation Contribution (+/-): 0.1489 % / 0.4918 % ||T1||/||T2|| : 12.4535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.250099 | | 3 2 | 1 1 | 81 | | -0.250099 | | 4 1 | 1 5 | 65 | | 0.893118 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.019015 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.025530 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.018928 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.016385 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.016385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0433 % Double Excitation Contribution (+/-): 0.2486 % / 0.7081 % ||T1||/||T2|| : 10.1749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.530615 | | 2 3 | 2 1 | 113 | | 0.275631 | | 3 2 | 1 1 | 81 | | 0.530615 | | 3 2 | 2 1 | 82 | | 0.275631 | | 4 1 | 1 5 | 65 | | 0.436701 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.007755 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005437 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007755 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005437 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004093 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004587 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010130 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.008012 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.007599 | | 1 2 3 1 | 40 5 1 5 | 211 129 | (+) 29139 | 0.004423 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010130 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.008012 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.007599 | | 3 1 1 2 | 5 1 5 1 | 129 156 | (+) 35159 | 0.004423 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004587 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004093 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.009816 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.013166 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.005924 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009616 | | 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | 0.005790 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.007402 | | 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.007181 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.008748 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.009373 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006502 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.007499 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.004923 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.004846 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005960 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.006893 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.008386 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.012751 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.004424 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004400 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.003918 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004083 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.006719 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.008835 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004339 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006469 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010896 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.010529 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011718 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.006044 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.004910 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.005228 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005505 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.004747 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.005800 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.003995 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.005217 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004032 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004171 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.003918 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004083 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.006719 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.008835 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004339 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006469 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010896 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011718 | | 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.004910 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005505 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.010529 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.006044 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004032 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004171 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.008748 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.009373 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006502 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.007499 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.004923 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.004846 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.005960 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.006893 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.012265 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.013471 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005128 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006713 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.003995 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005217 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.007402 | | 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.007181 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.012265 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.013471 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005128 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006713 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.008386 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.012751 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.004424 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.004400 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.004747 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.005800 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.005228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.003912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8515 % Double Excitation Contribution (+/-): 0.3193 % / 0.8292 % ||T1||/||T2|| : 9.2774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.617856 | | 2 3 | 2 1 | 113 | | 0.269512 | | 3 2 | 1 1 | 81 | | -0.617856 | | 3 2 | 2 1 | 82 | | -0.269512 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | 0.005165 | | 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | 0.004844 | | 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | 0.004301 | | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | 0.005121 | | 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | 0.005177 | | 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | 0.004844 | | 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | 0.005177 | | 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | -0.005384 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.012703 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.010949 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.007499 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.010949 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.006260 | | 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | 0.004301 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.007499 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.004844 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.004844 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004844 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004844 | | 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | -0.004962 | | 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | 0.004962 | | 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.004302 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.010494 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.011275 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.007808 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.008987 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | 0.004318 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.004677 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.005892 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.005831 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.007131 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.008222 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010476 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.015269 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005908 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005478 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.004302 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.005291 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.005167 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.008007 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.010318 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005768 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007604 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.013641 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013215 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013823 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.007628 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | 0.005686 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.006291 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006430 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.004719 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.005755 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.005595 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004782 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004964 | | 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | -0.004473 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.004302 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005291 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005167 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.008007 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.010318 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005768 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007604 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013641 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013823 | | 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.005686 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.006430 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.013215 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.007628 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.004782 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.004964 | | 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | 0.004473 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.010494 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.011275 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.007808 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008987 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.004318 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.004677 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.005892 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.005831 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.007131 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.008222 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.016798 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016532 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.006259 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.007977 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005595 | | 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | 0.004302 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.016798 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.016532 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.006259 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.007977 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.010476 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.015269 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005908 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005478 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.004719 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.005755 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.006291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.004287 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -112.3074470448756443 Iter. 1: Coupled cluster CCSD energy : -112.3123822066378921 Iter. 2: Coupled cluster CCSD energy : -112.3171075826247858 Iter. 3: Coupled cluster CCSD energy : -112.3170390352082109 Iter. 4: Coupled cluster CCSD energy : -112.3169923097923970 Iter. 5: Coupled cluster CCSD energy : -112.3170009927852959 Iter. 6: Coupled cluster CCSD energy : -112.3170006728030899 Iter. 7: Coupled cluster CCSD energy : -112.3170005095625612 Iter. 8: Coupled cluster CCSD energy : -112.3170004563923214 Iter. 9: Coupled cluster CCSD energy : -112.3170004547687597 CCSD energy converged to within 0.10D-07 is -112.317000454769 Final 2-norm of the CC vector function: 7.31638179D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.8866556500 Total RSTAR energy: -112.3074470449 Total CCSD energy: -112.3170004548 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4396828103 11.9643778813 2 0.4840796613 13.1724776526 3 0.6256514739 17.0248426373 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.877317644479120 @@ 1 2 -111.832920793441261 @@ 1 3 -111.691348980886545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6504 % Double Excitation Contribution : 4.3496 % ||T1||/||T2|| : 4.6894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.968428 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.062427 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.086227 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.066054 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.060999 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.060999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195602 Printed all double excitations greater than 0.041711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2738 % Double Excitation Contribution : 3.7262 % ||T1||/||T2|| : 5.0830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.966691 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.054804 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.104029 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.076575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3759 % Double Excitation Contribution : 4.6241 % ||T1||/||T2|| : 4.5416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.959510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053131 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.097559 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.075088 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.061017 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.061017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043007 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4100515490 11.1580702461 2 0.4496822973 12.2364777644 3 0.6099605099 16.5978697869 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.906948905754746 @@ 1 2 -111.867318157463885 @@ 1 3 -111.707039944901737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1769 % Double Excitation Contribution (+/-): 0.1542 % / 0.6689 % ||T1||/||T2|| : 10.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.822580 | | 1 1 | 2 5 | 222 | | 0.530627 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.021126 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.025274 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.024229 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.024229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0075 % Double Excitation Contribution (+/-): 0.1417 % / 0.8509 % ||T1||/||T2|| : 9.9877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.523736 | | 1 1 | 2 5 | 222 | | 0.811599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.046740 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.029093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7590 % Double Excitation Contribution (+/-): 0.2167 % / 1.0243 % ||T1||/||T2|| : 8.9207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.951188 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030625 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.037624 | | 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | -0.029164 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.029759 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.029759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022280 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4177807337 11.3683920598 2 0.5495055000 14.9528052865 3 0.6700503995 18.2329988604 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.899219721084989 @@ 2 2 -111.767494954751271 @@ 2 3 -111.646950055286354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2282 % Double Excitation Contribution : 4.7718 % ||T1||/||T2|| : 4.4673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.957731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.047353 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.045956 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.072428 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.105566 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.077850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195170 Printed all double excitations greater than 0.043689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4823 % Double Excitation Contribution : 3.5177 % ||T1||/||T2|| : 5.2371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.944586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.037772 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.037677 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.038717 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.069122 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.047634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.037511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3436 % Double Excitation Contribution : 4.6564 % ||T1||/||T2|| : 4.5250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.903229 | | 2 1 | 2 4 | 95 | | 0.255590 | | 2 1 | 3 4 | 96 | | -0.234642 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.048729 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.044359 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.053625 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.055677 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.057731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043157 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3635085176 9.8915699355 2 0.4967476536 13.5171912588 3 0.6458030467 17.5731948282 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.953491937188673 @@ 2 2 -111.820252801120830 @@ 2 3 -111.671197408050077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2386 % Double Excitation Contribution (+/-): 0.1067 % / 0.6547 % ||T1||/||T2|| : 11.4165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.844384 | | 2 1 | 2 5 | 126 | | 0.449175 | | 2 1 | 3 5 | 127 | | -0.268285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.019618 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.021049 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.032357 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.026188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9557 % Double Excitation Contribution (+/-): 0.1597 % / 0.8845 % ||T1||/||T2|| : 9.7345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.496932 | | 2 1 | 2 5 | 126 | | 0.818901 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.021392 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027594 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030894 | | 2 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | 0.020889 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.024042 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5955 % Double Excitation Contribution (+/-): 0.3440 % / 1.0605 % ||T1||/||T2|| : 8.3787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.830066 | | 2 1 | 2 4 | 95 | | 0.433642 | | 2 1 | 3 4 | 96 | | -0.281980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.024411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023702 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4177807337 11.3683920598 2 0.5495055000 14.9528052864 3 0.6700503995 18.2329988604 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.899219721084876 @@ 3 2 -111.767494954751811 @@ 3 3 -111.646950055286311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2282 % Double Excitation Contribution : 4.7718 % ||T1||/||T2|| : 4.4673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.957731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.045956 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.047353 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.072428 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.105566 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.077850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195170 Printed all double excitations greater than 0.043689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4823 % Double Excitation Contribution : 3.5177 % ||T1||/||T2|| : 5.2371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.944586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.037772 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.037677 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.038717 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.047634 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.069122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.037511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3436 % Double Excitation Contribution : 4.6564 % ||T1||/||T2|| : 4.5250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.903229 | | 3 1 | 2 4 | 95 | | 0.255590 | | 3 1 | 3 4 | 96 | | -0.234642 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.048729 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.055677 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.057731 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.044359 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.053625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043157 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3635085176 9.8915699355 2 0.4967476536 13.5171912588 3 0.6458030467 17.5731948282 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.953491937188687 @@ 3 2 -111.820252801121057 @@ 3 3 -111.671197408050091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2386 % Double Excitation Contribution (+/-): 0.1067 % / 0.6547 % ||T1||/||T2|| : 11.4165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.844384 | | 3 1 | 2 5 | 126 | | 0.449175 | | 3 1 | 3 5 | 127 | | -0.268285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.019618 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.021049 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.032357 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.026188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9557 % Double Excitation Contribution (+/-): 0.1597 % / 0.8845 % ||T1||/||T2|| : 9.7345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.496932 | | 3 1 | 2 5 | 126 | | 0.818901 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.021392 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027594 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030894 | | 3 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | 0.020889 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.024042 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5955 % Double Excitation Contribution (+/-): 0.3440 % / 1.0605 % ||T1||/||T2|| : 8.3787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.830066 | | 3 1 | 2 4 | 95 | | 0.433642 | | 3 1 | 3 4 | 96 | | -0.281980 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.024411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023702 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7183691697 19.5478194804 2 0.7529317510 20.4883151597 3 0.7541597610 20.5217310110 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.598631285100595 @@ 4 2 -111.564068703792913 @@ 4 3 -111.562840693814579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0632 % Double Excitation Contribution : 5.9368 % ||T1||/||T2|| : 3.9805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.966108 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.071972 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.056799 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.056799 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.050495 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.069185 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.083246 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.050147 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.068872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.193972 Printed all double excitations greater than 0.048731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4617 % Double Excitation Contribution : 5.5383 % ||T1||/||T2|| : 4.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.605069 | | 2 3 | 2 1 | 113 | | 0.259682 | | 3 2 | 1 1 | 81 | | 0.605069 | | 3 2 | 2 1 | 82 | | 0.259682 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.060462 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.064184 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.064184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.194383 Printed all double excitations greater than 0.047067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1556 % Double Excitation Contribution : 3.8444 % ||T1||/||T2|| : 5.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.603286 | | 2 3 | 2 1 | 113 | | -0.273721 | | 3 2 | 1 1 | 81 | | 0.603286 | | 3 2 | 2 1 | 82 | | 0.273721 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008625 | | 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.008636 | | 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | -0.008202 | | 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.009659 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008625 | | 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.008636 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.034734 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.024573 | | 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.014104 | | 3 2 1 1 | 6 1 5 5 | 130 125 | 28154 | -0.008167 | | 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | 0.008202 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.034734 | | 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.009659 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.024573 | | 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.014104 | | 3 2 1 1 | 1 6 5 5 | 125 130 | 29279 | 0.008167 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010729 | | 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.010900 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.016625 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014459 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.008100 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.012721 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.010729 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.016625 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.014459 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.008100 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.012721 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.016625 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.014459 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.012721 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010729 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.008100 | | 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.010900 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.016625 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014459 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.012721 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.010729 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.008100 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.011933 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.018850 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.014877 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.009055 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.010065 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.014238 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.033401 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.012374 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.011933 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.011590 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.023911 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.016906 | | 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | -0.008703 | | 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.009278 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.026236 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026331 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.011166 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.011990 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.010203 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.014052 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.008847 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.010897 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.008959 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.011933 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.011590 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.023911 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.016906 | | 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | 0.008703 | | 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | -0.009278 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.026236 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026331 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | -0.011166 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011990 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.008959 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.018850 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.014877 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.009055 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.010065 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.014238 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.026236 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.030373 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.011615 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.015516 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.008847 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.010897 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.011933 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.026236 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.030373 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.011615 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.015516 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.033401 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.012374 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.010203 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.014052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.196118 Printed all double excitations greater than 0.007843 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6954517567 18.9242049509 2 0.7408221961 20.1587974101 3 0.7488091056 20.3761322720 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.621548698074434 @@ 4 2 -111.576178258641633 @@ 4 3 -111.568191349183181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0940 % Double Excitation Contribution (+/-): 0.1425 % / 0.7635 % ||T1||/||T2|| : 10.4581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.229146 | | 3 2 | 1 1 | 81 | | -0.229146 | | 4 1 | 1 5 | 65 | | 0.905827 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.024877 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.035652 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.026952 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.020164 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.020164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7910 % Double Excitation Contribution (+/-): 0.2178 % / 0.9912 % ||T1||/||T2|| : 9.0396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.532478 | | 2 3 | 2 1 | 113 | | 0.286457 | | 3 2 | 1 1 | 81 | | 0.532478 | | 3 2 | 2 1 | 82 | | 0.286457 | | 4 1 | 1 5 | 65 | | 0.402885 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.017913 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.012308 | | 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.007674 | | 3 2 1 1 | 6 1 5 5 | 130 125 | (-) 28154 | 0.004484 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.017913 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.012308 | | 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.007674 | | 3 2 1 1 | 1 6 5 5 | 125 130 | (-) 29279 | -0.004484 | | 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.004427 | | 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.005006 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004778 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.013536 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.004974 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.012961 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005334 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.012314 | | 1 2 3 1 | 42 3 1 5 | 213 127 | (-) 28689 | -0.004700 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.013536 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.012961 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.012314 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004778 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.004974 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005334 | | 3 1 1 2 | 3 3 5 1 | 127 158 | (-) 35609 | 0.004700 | | 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.004427 | | 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.005006 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.012873 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.017457 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.007922 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.012827 | | 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | 0.007522 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.007917 | | 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.007336 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.007139 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.008143 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005057 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006422 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004804 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.006160 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.008868 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.014427 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005036 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005210 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.005648 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004752 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.007396 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.010590 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004849 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.007481 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.008911 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008235 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010559 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.004875 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.004494 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005128 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.005174 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006841 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.005633 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.005648 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004752 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.007396 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.010590 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004849 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007481 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.008911 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010559 | | 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.004494 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005128 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008235 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.004875 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.007139 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.008143 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005057 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006422 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004804 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.006160 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.011252 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.013765 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005377 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006998 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005633 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.007917 | | 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.007336 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.011252 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.013765 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005377 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006998 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.008868 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.014427 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005036 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005210 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.005174 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.004398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1280 % Double Excitation Contribution (+/-): 0.2711 % / 1.6009 % ||T1||/||T2|| : 7.2401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.602179 | | 2 3 | 2 1 | 113 | | 0.288754 | | 3 2 | 1 1 | 81 | | -0.602179 | | 3 2 | 2 1 | 82 | | -0.288754 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.036826 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.037511 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.037511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.198119 Printed all double excitations greater than 0.027364 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -112.3170004547687597 Iter. 1: Coupled cluster CC3 energy : -112.3279192141707341 Iter. 2: Coupled cluster CC3 energy : -112.3279543057639955 Iter. 3: Coupled cluster CC3 energy : -112.3281656587849824 Iter. 4: Coupled cluster CC3 energy : -112.3281867820733595 Iter. 5: Coupled cluster CC3 energy : -112.3281802033106942 Iter. 6: Coupled cluster CC3 energy : -112.3281810361094699 Iter. 7: Coupled cluster CC3 energy : -112.3281810070198361 Iter. 8: Coupled cluster CC3 energy : -112.3281809929188739 Iter. 9: Coupled cluster CC3 energy : -112.3281809882788025 CC3 energy converged to within 0.10D-07 is -112.328180988279 Final 2-norm of the CC vector function: 2.12491898D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.8866556500 Total RSTAR energy: -112.3170004548 Total CC3 energy: -112.3281809883 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.625651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4367423939 11.8843650819 2 0.4816195586 13.1055348523 3 0.6227996775 16.9472413107 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.891438594352749 @@ 1 2 -111.846561429672988 @@ 1 3 -111.705381310763613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6182 % Double Excitation Contribution : 5.3818 % ||T1||/||T2|| : 4.1930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.963292 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073754 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095877 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.069690 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.070144 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.070144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194544 Printed all double excitations greater than 0.046397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6744 % Double Excitation Contribution : 4.3256 % ||T1||/||T2|| : 4.7030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.964099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059604 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112351 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.079189 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.042746 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.042746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195627 Printed all double excitations greater than 0.041596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3471 % Double Excitation Contribution : 5.6529 % ||T1||/||T2|| : 4.0854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.954760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.062088 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.109158 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.079151 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.069616 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.069616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194265 Printed all double excitations greater than 0.047552 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= 0.622800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436743 11.884390 2 0.481620 13.105535 3 0.622801 16.947286 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.705379681336282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6182 % Double Excitation Contribution : 5.3818 % ||T1||/||T2|| : 4.1930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.963292 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073754 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095877 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.069690 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.070144 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.070144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194544 Printed all double excitations greater than 0.046397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6744 % Double Excitation Contribution : 4.3256 % ||T1||/||T2|| : 4.7030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.964099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059605 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112351 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.079188 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.042746 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.042746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195627 Printed all double excitations greater than 0.041596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3471 % Double Excitation Contribution : 5.6529 % ||T1||/||T2|| : 4.0854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.954760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.062088 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.109158 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.079151 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.069616 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.069616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194265 Printed all double excitations greater than 0.047552 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= 0.481620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436893 11.888456 2 0.481708 13.107935 Converged root to diff. -0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.846473233700621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6707 % Double Excitation Contribution : 5.3293 % ||T1||/||T2|| : 4.2148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.963564 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073051 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095310 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.069531 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.069724 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.069724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.194598 Printed all double excitations greater than 0.046170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7034 % Double Excitation Contribution : 4.2966 % ||T1||/||T2|| : 4.7196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.964243 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059328 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111893 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.079093 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.042480 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.042480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195656 Printed all double excitations greater than 0.041456 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436938 11.889690 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.891242898860938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6858 % Double Excitation Contribution : 5.3142 % ||T1||/||T2|| : 4.2211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.963639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.072851 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095142 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.069485 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.069602 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.069602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.194613 Printed all double excitations greater than 0.046105 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.609961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4082818869 11.1099152903 2 0.4481520456 12.1948374964 3 0.6074845237 16.5304947767 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.919899101383862 @@ 1 2 -111.880028942713565 @@ 1 3 -111.720696464553001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9934 % Double Excitation Contribution (+/-): 0.1928 % / 0.8138 % ||T1||/||T2|| : 9.9168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.828706 | | 1 1 | 2 5 | 222 | | 0.519447 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024549 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.026958 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.027960 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.027960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8016 % Double Excitation Contribution (+/-): 0.1741 % / 1.0242 % ||T1||/||T2|| : 9.0799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.500080 | | 1 1 | 2 5 | 222 | | 0.825867 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052749 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.030889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4562 % Double Excitation Contribution (+/-): 0.2662 % / 1.2777 % ||T1||/||T2|| : 7.9859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.952552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.036318 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.042309 | | 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | -0.030947 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.034021 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.034021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024850 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= 0.607485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408281 11.109899 2 0.448150 12.194792 3 0.607483 16.530454 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 -111.720697962022015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9934 % Double Excitation Contribution (+/-): 0.1928 % / 0.8139 % ||T1||/||T2|| : 9.9167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.828712 | | 1 1 | 2 5 | 222 | | 0.519437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024550 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.026958 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.027961 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.027961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8016 % Double Excitation Contribution (+/-): 0.1741 % / 1.0242 % ||T1||/||T2|| : 9.0799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.500076 | | 1 1 | 2 5 | 222 | | 0.825870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052748 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.030889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4562 % Double Excitation Contribution (+/-): 0.2662 % / 1.2776 % ||T1||/||T2|| : 7.9859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.952552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.036318 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.042309 | | 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | -0.030947 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.034021 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.034021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024850 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= 0.448150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408392 11.112906 2 0.448227 12.196878 Converged root to diff. -0.000077 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.879953968824495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0023 % Double Excitation Contribution (+/-): 0.1909 % / 0.8068 % ||T1||/||T2|| : 9.9616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.828345 | | 1 1 | 2 5 | 222 | | 0.520118 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024313 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.026869 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.027782 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.027782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8123 % Double Excitation Contribution (+/-): 0.1725 % / 1.0152 % ||T1||/||T2|| : 9.1211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.501446 | | 1 1 | 2 5 | 222 | | 0.825101 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052356 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.030802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021796 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408418 11.113610 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.919763337402514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0040 % Double Excitation Contribution (+/-): 0.1905 % / 0.8055 % ||T1||/||T2|| : 9.9701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.828364 | | 1 1 | 2 5 | 222 | | 0.520103 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024277 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.026855 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.027750 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.027750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019960 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.670050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4153540518 11.3023586880 2 0.5475225893 14.8988475408 3 0.6677610686 18.1707029989 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.912826936431088 @@ 2 2 -111.780658398987185 @@ 2 3 -111.660419919651176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2791 % Double Excitation Contribution : 5.7209 % ||T1||/||T2|| : 4.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.953304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.054304 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.053021 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083774 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.116035 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.081221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194195 Printed all double excitations greater than 0.047837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7484 % Double Excitation Contribution : 4.2516 % ||T1||/||T2|| : 4.7456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.941834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043931 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041845 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042486 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.078552 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.054583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.195702 Printed all double excitations greater than 0.041239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8017 % Double Excitation Contribution : 6.1983 % ||T1||/||T2|| : 3.8902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.895902 | | 2 1 | 2 4 | 95 | | 0.253406 | | 2 1 | 3 4 | 96 | | -0.233386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.061327 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.055934 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063218 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.068458 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.067530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.193703 Printed all double excitations greater than 0.049793 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= 0.667761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415355 11.302397 2 0.547525 14.898901 3 0.667758 18.170629 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.660422632125787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2791 % Double Excitation Contribution : 5.7209 % ||T1||/||T2|| : 4.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.953304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.054304 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.053021 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083774 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.116035 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.081221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194195 Printed all double excitations greater than 0.047837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7484 % Double Excitation Contribution : 4.2516 % ||T1||/||T2|| : 4.7456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.941834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043931 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041845 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042486 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.078552 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.054583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.195702 Printed all double excitations greater than 0.041239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8017 % Double Excitation Contribution : 6.1983 % ||T1||/||T2|| : 3.8902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.895902 | | 2 1 | 2 4 | 95 | | 0.253406 | | 2 1 | 3 4 | 96 | | -0.233386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.061327 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.055934 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063218 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.068458 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.067530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.193703 Printed all double excitations greater than 0.049793 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= 0.547525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415461 11.305257 2 0.547655 14.902453 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= 0.547655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415461 11.305255 2 0.547655 14.902451 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 -111.780525992421133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3190 % Double Excitation Contribution : 5.6810 % ||T1||/||T2|| : 4.0746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.953506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.054033 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.052740 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083207 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115544 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.081112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194236 Printed all double excitations greater than 0.047670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7750 % Double Excitation Contribution : 4.2250 % ||T1||/||T2|| : 4.7611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.941972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043666 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041664 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042358 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.078262 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.054363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.195729 Printed all double excitations greater than 0.041110 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415570 11.308236 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415570 11.308234 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 -111.912611020675570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3580 % Double Excitation Contribution : 5.6420 % ||T1||/||T2|| : 4.0895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.953714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.053769 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.052467 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.082660 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115069 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.081004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194276 Printed all double excitations greater than 0.047506 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.645803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3625290940 9.8649184628 2 0.4950900171 13.4720846734 3 0.6440634218 17.5258572254 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.965651894327323 @@ 2 2 -111.833090971195375 @@ 2 3 -111.684117566507524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0976 % Double Excitation Contribution (+/-): 0.1266 % / 0.7757 % ||T1||/||T2|| : 10.4795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.845763 | | 2 1 | 2 5 | 126 | | 0.445864 | | 2 1 | 3 5 | 127 | | -0.267008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022455 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.024269 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035558 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.027449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7285 % Double Excitation Contribution (+/-): 0.1945 % / 1.0770 % ||T1||/||T2|| : 8.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.492485 | | 2 1 | 2 5 | 126 | | 0.820501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024652 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032282 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034442 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026566 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.022753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1345 % Double Excitation Contribution (+/-): 0.4691 % / 1.3964 % ||T1||/||T2|| : 7.2530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.830410 | | 2 1 | 2 4 | 95 | | 0.427829 | | 2 1 | 3 4 | 96 | | -0.282411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.028183 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028888 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.027480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027316 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= 0.644063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362529 9.864919 2 0.495090 13.472074 3 0.644058 17.525716 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.684122740108293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0976 % Double Excitation Contribution (+/-): 0.1266 % / 0.7757 % ||T1||/||T2|| : 10.4795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.845765 | | 2 1 | 2 5 | 126 | | 0.445861 | | 2 1 | 3 5 | 127 | | -0.267007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022455 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.024269 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035558 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.027449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7285 % Double Excitation Contribution (+/-): 0.1945 % / 1.0770 % ||T1||/||T2|| : 8.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.492478 | | 2 1 | 2 5 | 126 | | 0.820504 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024652 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032283 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034443 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026566 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.022753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1345 % Double Excitation Contribution (+/-): 0.4691 % / 1.3964 % ||T1||/||T2|| : 7.2530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.830410 | | 2 1 | 2 4 | 95 | | 0.427829 | | 2 1 | 3 4 | 96 | | -0.282411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.028183 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028888 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.027480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027316 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= 0.495090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362629 9.867640 2 0.495218 13.475555 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= 0.495218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362629 9.867640 2 0.495218 13.475556 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 -111.832963419938906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1036 % Double Excitation Contribution (+/-): 0.1258 % / 0.7705 % ||T1||/||T2|| : 10.5147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.845819 | | 2 1 | 2 5 | 126 | | 0.445862 | | 2 1 | 3 5 | 127 | | -0.266949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022338 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.024087 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035383 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.027404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7392 % Double Excitation Contribution (+/-): 0.1930 % / 1.0678 % ||T1||/||T2|| : 8.8496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.492313 | | 2 1 | 2 5 | 126 | | 0.820655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024493 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032050 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034274 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026376 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.022645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022457 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362715 9.869971 Converged root to diff. -0.000086 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.965466202586086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1084 % Double Excitation Contribution (+/-): 0.1252 % / 0.7663 % ||T1||/||T2|| : 10.5434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.845886 | | 2 1 | 2 5 | 126 | | 0.445831 | | 2 1 | 3 5 | 127 | | -0.266886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022245 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023944 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035244 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.027366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018885 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.670050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4153540518 11.3023586880 2 0.5475225893 14.8988475409 3 0.6677610686 18.1707029989 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.912826936431046 @@ 3 2 -111.780658398986930 @@ 3 3 -111.660419919651162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2791 % Double Excitation Contribution : 5.7209 % ||T1||/||T2|| : 4.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.953304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.053021 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.054304 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083774 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.116035 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.081221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194195 Printed all double excitations greater than 0.047837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7484 % Double Excitation Contribution : 4.2516 % ||T1||/||T2|| : 4.7456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.941834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043931 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041845 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042486 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.054583 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.078552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.195702 Printed all double excitations greater than 0.041239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8017 % Double Excitation Contribution : 6.1983 % ||T1||/||T2|| : 3.8902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.895902 | | 3 1 | 2 4 | 95 | | 0.253406 | | 3 1 | 3 4 | 96 | | -0.233386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.061327 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.068458 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.067530 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.055934 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.063218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.193703 Printed all double excitations greater than 0.049793 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= 0.667761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415355 11.302397 2 0.547525 14.898901 3 0.667758 18.170629 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.660422632125773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2791 % Double Excitation Contribution : 5.7209 % ||T1||/||T2|| : 4.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.953304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.053021 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.054304 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083774 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.116035 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.081221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194195 Printed all double excitations greater than 0.047837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7484 % Double Excitation Contribution : 4.2516 % ||T1||/||T2|| : 4.7456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.941834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043931 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041845 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042486 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.054583 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.078552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.195702 Printed all double excitations greater than 0.041239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8017 % Double Excitation Contribution : 6.1983 % ||T1||/||T2|| : 3.8902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.895902 | | 3 1 | 2 4 | 95 | | 0.253406 | | 3 1 | 3 4 | 96 | | -0.233386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.061327 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.068458 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.067530 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.055934 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.063218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.193703 Printed all double excitations greater than 0.049793 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= 0.547525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415461 11.305257 2 0.547655 14.902453 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= 0.547655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415461 11.305255 2 0.547655 14.902451 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 -111.780525992420891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3190 % Double Excitation Contribution : 5.6810 % ||T1||/||T2|| : 4.0746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.953506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.052740 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.054033 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083207 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115544 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.081112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194236 Printed all double excitations greater than 0.047670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7750 % Double Excitation Contribution : 4.2250 % ||T1||/||T2|| : 4.7611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.941972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043666 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041664 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042358 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.054363 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.078262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.195729 Printed all double excitations greater than 0.041110 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415570 11.308236 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415570 11.308234 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 -111.912611020675541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3580 % Double Excitation Contribution : 5.6420 % ||T1||/||T2|| : 4.0895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.953714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.052467 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.053769 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.082660 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115069 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.081004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194276 Printed all double excitations greater than 0.047506 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.645803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3625290940 9.8649184628 2 0.4950900171 13.4720846734 3 0.6440634218 17.5258572254 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.965651894327323 @@ 3 2 -111.833090971195134 @@ 3 3 -111.684117566507524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0976 % Double Excitation Contribution (+/-): 0.1266 % / 0.7757 % ||T1||/||T2|| : 10.4795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.845763 | | 3 1 | 2 5 | 126 | | 0.445864 | | 3 1 | 3 5 | 127 | | -0.267008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022455 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.024269 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035558 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.027449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7285 % Double Excitation Contribution (+/-): 0.1945 % / 1.0770 % ||T1||/||T2|| : 8.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.492485 | | 3 1 | 2 5 | 126 | | 0.820501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024652 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032282 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034442 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.022753 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1345 % Double Excitation Contribution (+/-): 0.4691 % / 1.3964 % ||T1||/||T2|| : 7.2530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.830410 | | 3 1 | 2 4 | 95 | | 0.427829 | | 3 1 | 3 4 | 96 | | -0.282411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.028183 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.027480 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.028888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027316 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= 0.644063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362529 9.864919 2 0.495090 13.472074 3 0.644058 17.525716 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.684122740108307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0976 % Double Excitation Contribution (+/-): 0.1266 % / 0.7757 % ||T1||/||T2|| : 10.4795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.845765 | | 3 1 | 2 5 | 126 | | 0.445861 | | 3 1 | 3 5 | 127 | | -0.267007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022455 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.024269 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035558 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.027449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7285 % Double Excitation Contribution (+/-): 0.1945 % / 1.0770 % ||T1||/||T2|| : 8.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.492478 | | 3 1 | 2 5 | 126 | | 0.820504 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024652 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032283 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034443 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.022753 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1345 % Double Excitation Contribution (+/-): 0.4691 % / 1.3964 % ||T1||/||T2|| : 7.2530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.830410 | | 3 1 | 2 4 | 95 | | 0.427829 | | 3 1 | 3 4 | 96 | | -0.282411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.028183 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.027480 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.028888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027316 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= 0.495090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362629 9.867640 2 0.495218 13.475555 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= 0.495218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362629 9.867640 2 0.495218 13.475556 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 -111.832963419938665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1036 % Double Excitation Contribution (+/-): 0.1258 % / 0.7705 % ||T1||/||T2|| : 10.5147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.845819 | | 3 1 | 2 5 | 126 | | 0.445862 | | 3 1 | 3 5 | 127 | | -0.266949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022338 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.024087 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035383 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.027404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7392 % Double Excitation Contribution (+/-): 0.1930 % / 1.0678 % ||T1||/||T2|| : 8.8496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.492313 | | 3 1 | 2 5 | 126 | | 0.820655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024493 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032050 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034274 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.022645 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022457 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362715 9.869971 Converged root to diff. -0.000086 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.965466202586086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1084 % Double Excitation Contribution (+/-): 0.1252 % / 0.7663 % ||T1||/||T2|| : 10.5434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.845886 | | 3 1 | 2 5 | 126 | | 0.445831 | | 3 1 | 3 5 | 127 | | -0.266886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022245 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023944 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035244 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.027366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018885 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.754160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7140835655 19.4312022601 2 0.7483509958 20.3636664711 3 0.7508922212 20.4328167316 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.614097422732399 @@ 4 2 -111.579829992460219 @@ 4 3 -111.577288767070769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4950 % Double Excitation Contribution : 8.5050 % ||T1||/||T2|| : 3.2799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.948495 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.105530 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.081796 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.061711 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.081796 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.066152 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.061711 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076196 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.087359 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.069491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191306 Printed all double excitations greater than 0.058327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5191 % Double Excitation Contribution : 7.4809 % ||T1||/||T2|| : 3.5167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.597657 | | 2 3 | 2 1 | 113 | | 0.249384 | | 3 2 | 1 1 | 81 | | 0.597657 | | 3 2 | 2 1 | 82 | | 0.249384 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.081461 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.079567 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.079567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 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 : 20.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0548 % Double Excitation Contribution : 4.9452 % ||T1||/||T2|| : 4.3843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.603210 | | 2 3 | 2 1 | 113 | | -0.265805 | | 3 2 | 1 1 | 81 | | 0.603210 | | 3 2 | 2 1 | 82 | | 0.265805 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.009941 | | 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.009572 | | 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.010239 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | 0.009522 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.009941 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | -0.009522 | | 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.009572 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.042942 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.030112 | | 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.016728 | | 3 2 1 1 | 6 1 5 5 | 130 125 | 28154 | -0.009057 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.042942 | | 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.010239 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.030112 | | 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.016728 | | 3 2 1 1 | 1 6 5 5 | 125 130 | 29279 | 0.009057 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011541 | | 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.012984 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.019081 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.016231 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.014002 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011541 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.019081 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.016231 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.014002 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.019081 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.016231 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.014002 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011541 | | 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.012984 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.019081 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.016231 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.014002 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011541 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.013679 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.023985 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.018640 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.010243 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.011464 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.016140 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.042429 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.015310 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.013679 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013460 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.027713 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.018787 | | 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | -0.009422 | | 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.009683 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.032146 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.030492 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.012532 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.012874 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.011574 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015180 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.010395 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.011999 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.009686 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.013679 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013460 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.027713 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.018787 | | 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | 0.009422 | | 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | -0.009683 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.032146 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.030492 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | -0.012532 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.012874 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.009686 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.023985 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.018640 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.010243 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.011464 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.016140 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.032146 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.034625 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.012759 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.016509 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.010395 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.011999 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.013679 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.032146 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034625 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.012759 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.016509 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.042429 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.015310 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.011574 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.008895 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= 0.750892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.714088 19.431329 2 0.748353 20.363718 3 0.750892 20.432811 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 -111.577288990353210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4957 % Double Excitation Contribution : 8.5043 % ||T1||/||T2|| : 3.2801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.948508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.105522 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.081787 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.061706 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.081787 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.066147 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.061706 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076197 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.087361 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.069492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191307 Printed all double excitations greater than 0.058324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5187 % Double Excitation Contribution : 7.4813 % ||T1||/||T2|| : 3.5166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.597660 | | 2 3 | 2 1 | 113 | | 0.249388 | | 3 2 | 1 1 | 81 | | 0.597660 | | 3 2 | 2 1 | 82 | | 0.249388 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.081468 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.079572 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.079572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.192373 Printed all double excitations greater than 0.054704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0548 % Double Excitation Contribution : 4.9452 % ||T1||/||T2|| : 4.3843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.603210 | | 2 3 | 2 1 | 113 | | -0.265805 | | 3 2 | 1 1 | 81 | | 0.603210 | | 3 2 | 2 1 | 82 | | 0.265805 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.009941 | | 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.009572 | | 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.010239 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | 0.009522 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.009941 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | -0.009522 | | 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.009572 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.042942 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.030112 | | 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.016728 | | 3 2 1 1 | 6 1 5 5 | 130 125 | 28154 | -0.009057 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.042942 | | 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.010239 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.030112 | | 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.016728 | | 3 2 1 1 | 1 6 5 5 | 125 130 | 29279 | 0.009057 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011541 | | 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.012984 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.019081 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.016231 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.014002 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011541 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.019081 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.016231 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.014002 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.019081 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.016231 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.014002 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011541 | | 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.012984 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.019081 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.016231 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.014002 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011541 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.013679 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.023985 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.018640 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.010243 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.011464 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.016140 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.042429 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.015310 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.013679 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013460 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.027713 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.018787 | | 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | -0.009422 | | 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.009683 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.032146 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.030492 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.012532 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.012874 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.011574 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015180 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.010395 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.011999 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.009686 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.013679 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013460 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.027713 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.018787 | | 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | 0.009422 | | 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | -0.009683 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.032146 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.030492 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | -0.012532 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.012874 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.009686 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.023985 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.018640 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.010243 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.011464 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.016140 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.032146 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.034625 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.012759 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.016509 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.010395 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.011999 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.013679 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.032146 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034625 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.012759 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.016509 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.042429 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.015310 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.011574 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.008895 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= 0.748353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.714092 19.431431 2 0.748359 20.363898 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.579821491442445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4968 % Double Excitation Contribution : 8.5032 % ||T1||/||T2|| : 3.2803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.948524 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.105507 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.081775 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.061698 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.081775 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.066140 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.061698 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076199 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.087364 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.069494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191308 Printed all double excitations greater than 0.058321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5211 % Double Excitation Contribution : 7.4789 % ||T1||/||T2|| : 3.5172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.597678 | | 2 3 | 2 1 | 113 | | 0.249392 | | 3 2 | 1 1 | 81 | | 0.597678 | | 3 2 | 2 1 | 82 | | 0.249392 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.081452 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.079565 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.079565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.192376 Printed all double excitations greater than 0.054695 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.714092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.714148 19.432968 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.614032547324001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5371 % Double Excitation Contribution : 8.4629 % ||T1||/||T2|| : 3.2888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.948814 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.104952 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.081415 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.061461 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.081415 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.065944 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.061461 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076097 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.087320 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.069508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191350 Printed all double excitations greater than 0.058182 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.748809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6941165543 18.8878722450 2 0.7383007179 20.0901844971 3 0.7432683998 20.2253619986 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.634064434000365 @@ 4 2 -111.589880270384000 @@ 4 3 -111.584912588458351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9119 % Double Excitation Contribution (+/-): 0.1752 % / 0.9129 % ||T1||/||T2|| : 9.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.228312 | | 3 2 | 1 1 | 81 | | -0.228312 | | 4 1 | 1 5 | 65 | | 0.906161 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028380 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038951 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.028159 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.022707 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.022707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4526 % Double Excitation Contribution (+/-): 0.2874 % / 1.2600 % ||T1||/||T2|| : 7.9764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.538240 | | 2 3 | 2 1 | 113 | | 0.279301 | | 3 2 | 1 1 | 81 | | 0.538240 | | 3 2 | 2 1 | 82 | | 0.279301 | | 4 1 | 1 5 | 65 | | 0.395007 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.022162 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.015016 | | 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.009024 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.022162 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.015016 | | 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.009024 | | 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.005532 | | 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.005733 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005195 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.015580 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005286 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.014600 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005594 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.013577 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.015580 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.014600 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.013577 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005195 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005286 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005594 | | 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.005532 | | 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.005733 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.014540 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.018750 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.008476 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.013137 | | 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | 0.007509 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.008777 | | 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.007772 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.009409 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.010381 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006544 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.008101 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005583 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.007045 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.011804 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.018469 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006271 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.006479 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006591 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005005 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005555 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.008814 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.012366 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.005535 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.008380 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011234 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009750 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.012333 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005587 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.005072 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005556 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.005835 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007400 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006210 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006591 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005005 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005555 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.008814 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.012366 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005535 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.008380 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011234 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012333 | | 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.005072 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005556 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009750 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005587 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.009409 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.010381 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006544 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008101 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.005583 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.007045 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013913 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015798 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005956 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.007511 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006210 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.008777 | | 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.007772 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013913 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015798 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005956 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.007511 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.011804 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.018469 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006271 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.006479 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.005835 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.004976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1349 % Double Excitation Contribution (+/-): 0.3611 % / 2.5040 % ||T1||/||T2|| : 5.8226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.600647 | | 2 3 | 2 1 | 113 | | 0.284547 | | 3 2 | 1 1 | 81 | | -0.600647 | | 3 2 | 2 1 | 82 | | -0.284547 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.056158 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.051884 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.034416 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.051884 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.034437 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.034416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033853 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= 0.743268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694114 18.887814 2 0.738294 20.090006 3 0.743276 20.225559 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.584905362806040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9119 % Double Excitation Contribution (+/-): 0.1753 % / 0.9128 % ||T1||/||T2|| : 9.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.228340 | | 3 2 | 1 1 | 81 | | -0.228340 | | 4 1 | 1 5 | 65 | | 0.906141 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028379 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038950 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.028158 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.022707 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.022707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4526 % Double Excitation Contribution (+/-): 0.2874 % / 1.2601 % ||T1||/||T2|| : 7.9764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.538228 | | 2 3 | 2 1 | 113 | | 0.279295 | | 3 2 | 1 1 | 81 | | 0.538228 | | 3 2 | 2 1 | 82 | | 0.279295 | | 4 1 | 1 5 | 65 | | 0.395054 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.022162 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.015017 | | 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.009024 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.022162 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.015017 | | 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.009024 | | 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.005533 | | 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.005733 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005195 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.015581 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005286 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.014601 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005594 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.013577 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.015581 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.014601 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.013577 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005195 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005286 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005594 | | 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.005533 | | 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.005733 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.014541 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.018752 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.008477 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.013138 | | 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | 0.007510 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.008778 | | 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.007773 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.009409 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.010381 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006544 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.008101 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005583 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.007045 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.011804 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.018469 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006270 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.006479 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006591 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005005 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005554 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.008814 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.012365 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.005534 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.008379 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011234 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009750 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.012333 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005587 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.005072 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005556 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.005835 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007400 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006210 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006591 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005005 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005554 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.008814 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.012365 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005534 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.008379 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011234 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012333 | | 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.005072 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005556 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009750 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005587 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.009409 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.010381 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006544 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008101 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.005583 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.007045 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013912 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015798 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005956 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.007511 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006210 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.008778 | | 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.007773 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013912 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015798 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005956 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.007511 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.011804 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.018469 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006270 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.006479 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.005835 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.004976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1361 % Double Excitation Contribution (+/-): 0.3609 % / 2.5030 % ||T1||/||T2|| : 5.8238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.600661 | | 2 3 | 2 1 | 113 | | 0.284536 | | 3 2 | 1 1 | 81 | | -0.600661 | | 3 2 | 2 1 | 82 | | -0.284536 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.056144 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.051874 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.034411 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.051874 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.034428 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.034411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.033846 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= 0.738294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694113 18.887774 2 0.738306 20.090315 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.589875462852120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9119 % Double Excitation Contribution (+/-): 0.1752 % / 0.9128 % ||T1||/||T2|| : 9.5344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.228333 | | 3 2 | 1 1 | 81 | | -0.228333 | | 4 1 | 1 5 | 65 | | 0.906147 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028380 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038951 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.028159 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.022707 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.022707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4536 % Double Excitation Contribution (+/-): 0.2871 % / 1.2593 % ||T1||/||T2|| : 7.9790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.538241 | | 2 3 | 2 1 | 113 | | 0.279293 | | 3 2 | 1 1 | 81 | | 0.538241 | | 3 2 | 2 1 | 82 | | 0.279293 | | 4 1 | 1 5 | 65 | | 0.395045 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.022153 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.015011 | | 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.009022 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.022153 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.015011 | | 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.009022 | | 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.005530 | | 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.005731 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005194 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.015576 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005285 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.014599 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005594 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.013576 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.015576 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.014599 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.013576 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005194 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005285 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005594 | | 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.005530 | | 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.005731 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.014536 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.018746 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.008475 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.013137 | | 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | 0.007510 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.008775 | | 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.007771 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.009401 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.010373 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006539 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.008095 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005581 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.007043 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.011794 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.018458 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006267 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.006476 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006589 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005002 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005553 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.008810 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.012361 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.005532 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.008377 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011224 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009744 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.012327 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005584 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.005070 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005556 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.005831 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007397 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006208 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006589 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005002 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005553 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.008810 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.012361 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005532 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.008377 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011224 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012327 | | 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.005070 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005556 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009744 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005584 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.009401 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.010373 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006539 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008095 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.005581 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.007043 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013902 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015791 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005954 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.007511 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006208 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.008775 | | 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.007771 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013902 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015791 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005954 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.007511 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.011794 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.018458 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006267 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.006476 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.005831 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.004974 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.694113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694142 18.888573 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.634038696799564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9145 % Double Excitation Contribution (+/-): 0.1747 % / 0.9108 % ||T1||/||T2|| : 9.5457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.228367 | | 3 2 | 1 1 | 81 | | -0.228367 | | 4 1 | 1 5 | 65 | | 0.906146 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028329 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038903 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.028147 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.022674 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.022674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020838 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -111.8866556500 Total MP2 energy: -112.3056916254 Total CC2 energy: -112.3074470449 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4406206 | 11.98990 | 96705.041 | 96.71 | | ^1A1 | 2 | 0.4872050 | 13.25752 | 106929.134 | 97.52 | | ^1A1 | 3 | 0.6268124 | 17.05643 | 137569.430 | 96.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4106049 | 11.17313 | 90117.353 | 99.36 | | ^3A1 | 2 | 0.4506071 | 12.26164 | 98896.835 | 99.22 | | ^3A1 | 3 | 0.6105395 | 16.61362 | 133997.930 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4207090 | 11.44807 | 92334.944 | 96.54 | | ^1B1 | 2 | 0.5508982 | 14.99070 | 120908.172 | 97.43 | | ^1B1 | 3 | 0.6632318 | 18.04746 | 145562.554 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3647969 | 9.92663 | 80063.664 | 99.45 | | ^3B1 | 2 | 0.4988890 | 13.57546 | 109493.485 | 99.23 | | ^3B1 | 3 | 0.6413605 | 17.45231 | 140762.357 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4207090 | 11.44807 | 92334.944 | 96.54 | | ^1B2 | 2 | 0.5508982 | 14.99070 | 120908.172 | 97.43 | | ^1B2 | 3 | 0.6632318 | 18.04746 | 145562.554 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3647969 | 9.92663 | 80063.664 | 99.45 | | ^3B2 | 2 | 0.4988890 | 13.57546 | 109493.485 | 99.23 | | ^3B2 | 3 | 0.6413605 | 17.45231 | 140762.357 | 98.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7251141 | 19.73136 | 159144.149 | 96.78 | | ^1A2 | 2 | 0.7559395 | 20.57016 | 165909.534 | 96.88 | | ^1A2 | 3 | 0.7586277 | 20.64331 | 166499.535 | 96.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6988075 | 19.01552 | 153370.511 | 99.36 | | ^3A2 | 2 | 0.7450176 | 20.27296 | 163512.451 | 99.04 | | ^3A2 | 3 | 0.7558135 | 20.56673 | 165881.883 | 98.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.8668264516 2 ^1A1 -111.8202420589 3 ^1A1 -111.6806345974 1 ^3A1 -111.8968421689 2 ^3A1 -111.8568399054 3 ^3A1 -111.6969075447 1 ^1B1 -111.8867380827 2 ^1B1 -111.7565488713 3 ^1B1 -111.6442152405 1 ^3B1 -111.9426501471 2 ^3B1 -111.8085580150 3 ^3B1 -111.6660865478 1 ^1B2 -111.8867380827 2 ^1B2 -111.7565488713 3 ^1B2 -111.6442152405 1 ^3B2 -111.9426501471 2 ^3B2 -111.8085580150 3 ^3B2 -111.6660865478 1 ^1A2 -111.5823329432 2 ^1A2 -111.5515075812 3 ^1A2 -111.5488193380 1 ^3A2 -111.6086395740 2 ^3A2 -111.5624294934 3 ^3A2 -111.5516335680 Total SCF energy: -111.8866556500 Total RSTAR energy: -112.3074470449 Total CCSD energy: -112.3170004548 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4396828 | 11.96438 | 96499.222 | 95.65 | | ^1A1 | 2 | 0.4840797 | 13.17248 | 106243.204 | 96.27 | | ^1A1 | 3 | 0.6256515 | 17.02484 | 137314.625 | 95.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4100515 | 11.15807 | 89995.912 | 99.18 | | ^3A1 | 2 | 0.4496823 | 12.23648 | 98693.856 | 99.01 | | ^3A1 | 3 | 0.6099605 | 16.59787 | 133870.857 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4177807 | 11.36839 | 91692.272 | 95.23 | | ^1B1 | 2 | 0.5495055 | 14.95281 | 120602.516 | 96.48 | | ^1B1 | 3 | 0.6700504 | 18.23300 | 147059.063 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3635085 | 9.89157 | 79780.897 | 99.24 | | ^3B1 | 2 | 0.4967477 | 13.51719 | 109023.507 | 98.96 | | ^3B1 | 3 | 0.6458030 | 17.57319 | 141737.384 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4177807 | 11.36839 | 91692.272 | 95.23 | | ^1B2 | 2 | 0.5495055 | 14.95281 | 120602.516 | 96.48 | | ^1B2 | 3 | 0.6700504 | 18.23300 | 147059.063 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3635085 | 9.89157 | 79780.897 | 99.24 | | ^3B2 | 2 | 0.4967477 | 13.51719 | 109023.507 | 98.96 | | ^3B2 | 3 | 0.6458030 | 17.57319 | 141737.384 | 98.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7183692 | 19.54782 | 157663.807 | 94.06 | | ^1A2 | 2 | 0.7529318 | 20.48832 | 165249.417 | 94.46 | | ^1A2 | 3 | 0.7541598 | 20.52173 | 165518.934 | 96.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6954518 | 18.92420 | 152634.017 | 99.09 | | ^3A2 | 2 | 0.7408222 | 20.15880 | 162591.677 | 98.79 | | ^3A2 | 3 | 0.7488091 | 20.37613 | 164344.601 | 98.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.8773176445 2 ^1A1 -111.8329207934 3 ^1A1 -111.6913489809 1 ^3A1 -111.9069489058 2 ^3A1 -111.8673181575 3 ^3A1 -111.7070399449 1 ^1B1 -111.8992197211 2 ^1B1 -111.7674949548 3 ^1B1 -111.6469500553 1 ^3B1 -111.9534919372 2 ^3B1 -111.8202528011 3 ^3B1 -111.6711974081 1 ^1B2 -111.8992197211 2 ^1B2 -111.7674949548 3 ^1B2 -111.6469500553 1 ^3B2 -111.9534919372 2 ^3B2 -111.8202528011 3 ^3B2 -111.6711974081 1 ^1A2 -111.5986312851 2 ^1A2 -111.5640687038 3 ^1A2 -111.5628406938 1 ^3A2 -111.6215486981 2 ^3A2 -111.5761782586 3 ^3A2 -111.5681913492 Total SCF energy: -111.8866556500 Total RSTAR energy: -112.3170004548 Total CC3 energy: -112.3281809883 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4369381 | 11.88969 | 95896.825 | 94.69 | | ^1A1 | 2 | 0.4817078 | 13.10793 | 105722.631 | 95.70 | | ^1A1 | 3 | 0.6228013 | 16.94729 | 136689.086 | 94.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4084177 | 11.11361 | 89637.313 | 99.00 | | ^3A1 | 2 | 0.4482270 | 12.19688 | 98374.459 | 98.81 | | ^3A1 | 3 | 0.6074830 | 16.53045 | 133327.112 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4155700 | 11.30823 | 91207.065 | 94.36 | | ^1B1 | 2 | 0.5476550 | 14.90245 | 120196.377 | 95.77 | | ^1B1 | 3 | 0.6677584 | 18.17063 | 146556.018 | 93.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3627148 | 9.86997 | 79606.693 | 99.11 | | ^3B1 | 2 | 0.4952176 | 13.47556 | 108687.692 | 98.74 | | ^3B1 | 3 | 0.6440582 | 17.52572 | 141354.445 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4155700 | 11.30823 | 91207.065 | 94.36 | | ^1B2 | 2 | 0.5476550 | 14.90245 | 120196.377 | 95.77 | | ^1B2 | 3 | 0.6677584 | 18.17063 | 146556.018 | 93.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3627148 | 9.86997 | 79606.693 | 99.11 | | ^3B2 | 2 | 0.4952176 | 13.47556 | 108687.692 | 98.74 | | ^3B2 | 3 | 0.6440582 | 17.52572 | 141354.445 | 98.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7141484 | 19.43297 | 156737.464 | 91.54 | | ^1A2 | 2 | 0.7483595 | 20.36390 | 164245.923 | 92.52 | | ^1A2 | 3 | 0.7508920 | 20.43281 | 164801.743 | 95.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6941423 | 18.88857 | 152346.622 | 98.91 | | ^3A2 | 2 | 0.7383055 | 20.09032 | 162039.332 | 98.45 | | ^3A2 | 3 | 0.7432756 | 20.22556 | 163130.142 | 97.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.8912428989 2 ^1A1 -111.8464732337 3 ^1A1 -111.7053796813 1 ^3A1 -111.9197633374 2 ^3A1 -111.8799539688 3 ^3A1 -111.7206979620 1 ^1B1 -111.9126110207 2 ^1B1 -111.7805259924 3 ^1B1 -111.6604226321 1 ^3B1 -111.9654662026 2 ^3B1 -111.8329634199 3 ^3B1 -111.6841227401 1 ^1B2 -111.9126110207 2 ^1B2 -111.7805259924 3 ^1B2 -111.6604226321 1 ^3B2 -111.9654662026 2 ^3B2 -111.8329634199 3 ^3B2 -111.6841227401 1 ^1A2 -111.6140325473 2 ^1A2 -111.5798214914 3 ^1A2 -111.5772889904 1 ^3A2 -111.6340386968 2 ^3A2 -111.5898754629 3 ^3A2 -111.5849053628 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 57665.538 14602.522 Date and time (Linux) : Wed Jan 22 18:00:22 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 hours 1 minute 13 seconds Total wall time used in DALTON: 4 hours 3 minutes 25 seconds Date and time (Linux) : Wed Jan 22 18:00:22 2020 Host name : nazare013.cluster