************************************************************************ *************** 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 Oct 9 15:21:27 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ 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 2.600 ******************************************************************* *********** 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-pVTZ" 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-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.11448811 Isotope 1 6 : 0.00000000 0.00000000 -1.48551189 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4855118867 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1144881133 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.978754 0.000000 1.000000 0.000000 IC 12.978754 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38938.95 MHz ( 1.298863 cm-1) @ Nuclear repulsion energy : 18.461538461538 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 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 0.00283359 0.00720226 0.02402414 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.63 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.16 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 -20.682953 -11.341883 -1.472234 -0.804846 -0.495529 -0.207457 Huckel EWMO eigenvalues for symmetry : 2 -0.676534 -0.346566 Huckel EWMO eigenvalues for symmetry : 3 -0.676534 -0.346566 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:21:27 2019 Host name : nazare079.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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.463394724 1.91D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.002595 @ MULPOP C 0.68; O -0.68; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.624891270 9.20D-01 -1.61D-01 5 1 1 0 Virial theorem: -V/T = 2.014364 @ MULPOP C 0.03; O -0.03; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.660595606 3.72D-01 -3.57D-02 5 1 1 0 Virial theorem: -V/T = 2.004501 @ MULPOP C 0.37; O -0.37; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.666747912 6.01D-02 -6.15D-03 5 1 1 0 Virial theorem: -V/T = 2.008140 @ MULPOP C 0.30; O -0.30; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.667258872 2.19D-02 -5.11D-04 5 1 1 0 Virial theorem: -V/T = 2.007995 @ MULPOP C 0.30; O -0.30; ----------------------------------------------------------------------------- @ 6 -112.667365785 1.28D-02 -1.07D-04 5 1 1 0 Virial theorem: -V/T = 2.007939 @ MULPOP C 0.30; O -0.30; ----------------------------------------------------------------------------- @ 7 -112.667388987 1.61D-03 -2.32D-05 5 1 1 0 Virial theorem: -V/T = 2.007973 @ MULPOP C 0.30; O -0.30; ----------------------------------------------------------------------------- @ 8 -112.667389510 2.13D-04 -5.24D-07 5 1 1 0 Virial theorem: -V/T = 2.007974 @ MULPOP C 0.30; O -0.30; ----------------------------------------------------------------------------- @ 9 -112.667389517 1.92D-05 -7.08D-09 5 1 1 0 Virial theorem: -V/T = 2.007973 @ MULPOP C 0.30; O -0.30; ----------------------------------------------------------------------------- @ 10 -112.667389517 3.12D-06 -4.87D-11 5 1 1 0 Virial theorem: -V/T = 2.007973 @ MULPOP C 0.30; O -0.30; ----------------------------------------------------------------------------- @ 11 -112.667389517 5.24D-07 -6.82D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.667389517307 5.24D-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 -20.66138842 -11.45839361 -1.37037825 -0.79129040 -0.56119508 0.25650117 0.28765536 0.55072887 0.66605793 0.80825783 1.00459837 1.18427973 1.30313857 1.75057783 2.28006596 2.47771636 2.71768321 2.98525249 3.20462665 3.32963730 3.65478417 4.37130909 5.05071672 5.68895754 6.09006228 2 B1 -0.54875351 0.05627977 0.41453304 0.79768390 0.96746509 1.80257093 2.12553758 2.88515688 3.11274231 3.35460996 3.72736488 3.90969282 5.53814322 6.15785248 7.03870308 7.37431108 3 B2 -0.54875351 0.05627977 0.41453304 0.79768390 0.96746509 1.80257093 2.12553758 2.88515688 3.11274231 3.35460996 3.72736488 3.90969282 5.53814322 6.15785248 7.03870308 7.37431108 4 A2 0.80825783 1.75057783 2.98525249 3.20462665 5.68895754 6.72659416 E(LUMO) : 0.05627977 au (symmetry 3) - E(HOMO) : -0.54875351 au (symmetry 2) ------------------------------------------ gap : 0.60503328 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.395 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.667389517307 @ Nuclear repulsion: 18.461538461538 @ Electronic energy: -131.128927978845 @ Final gradient norm: 0.000000523857 Date and time (Linux) : Wed Oct 9 15:21:27 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 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 0.0009 0.9970 -0.0146 -0.0049 0.0099 0.0294 0.0078 2 C :s 0.0031 -0.0123 0.3115 0.7694 0.4960 0.1474 -0.4203 3 C :s -0.0008 0.0037 0.0002 0.0236 -0.0042 -0.3207 -0.8572 4 C :s 0.0005 -0.0009 -0.0712 -0.1361 0.1681 2.8327 3.4433 5 C :pz -0.0006 0.0073 0.2285 0.0432 -0.7072 0.2486 0.0189 6 C :pz 0.0029 -0.0075 -0.0373 -0.0018 0.0532 0.0374 0.3460 7 C :pz 0.0013 -0.0026 -0.0641 -0.0464 0.1333 1.7337 -0.7513 8 C :dxx -0.0002 0.0008 -0.0037 0.0012 0.0040 -0.0286 -0.1085 9 C :dyy -0.0002 0.0008 -0.0037 0.0012 0.0040 -0.0286 -0.1085 10 C :dzz 0.0002 0.0012 0.0113 0.0077 -0.0126 -0.0574 -0.0885 11 C :dxx -0.0002 0.0019 -0.0071 0.0077 0.0002 -0.2711 -0.6350 12 C :dyy -0.0002 0.0019 -0.0071 0.0077 0.0002 -0.2711 -0.6350 13 C :dzz 0.0008 0.0012 0.0107 0.0157 -0.0149 -0.0885 -0.6798 14 C :fxxz -0.0002 0.0003 -0.0000 -0.0008 -0.0014 0.0090 -0.0239 15 C :fyyz -0.0002 0.0003 -0.0000 -0.0008 -0.0014 0.0090 -0.0239 16 C :fzzz 0.0001 0.0002 0.0036 0.0011 -0.0019 0.0245 -0.0234 17 O :s 0.9955 0.0002 -0.0081 -0.0020 0.0008 0.0342 0.0031 18 O :s -0.0164 0.0015 0.8481 -0.4272 0.0632 -0.2025 0.0488 19 O :s 0.0056 -0.0004 0.0006 -0.0051 0.0015 0.1631 -0.0167 20 O :s -0.0029 0.0020 -0.0561 -0.0941 0.0458 -2.6227 0.3474 21 O :pz -0.0046 -0.0004 -0.1324 -0.5257 0.5678 0.1928 -0.1629 22 O :pz 0.0054 -0.0012 0.0017 0.0258 -0.0240 -0.0104 -0.0109 23 O :pz 0.0027 -0.0008 0.0292 0.0404 0.0070 0.8408 -0.2328 24 O :dxx 0.0012 -0.0001 -0.0005 -0.0025 0.0018 0.0117 -0.0008 25 O :dyy 0.0012 -0.0001 -0.0005 -0.0025 0.0018 0.0117 -0.0008 26 O :dzz 0.0014 -0.0000 0.0041 0.0039 -0.0042 0.0162 -0.0038 27 O :dxx 0.0026 -0.0002 -0.0009 -0.0041 0.0033 0.1569 -0.0081 28 O :dyy 0.0026 -0.0002 -0.0009 -0.0041 0.0033 0.1569 -0.0081 29 O :dzz 0.0018 -0.0000 0.0094 0.0105 -0.0140 0.0719 -0.0327 Orbital 8 9 10 11 12 13 14 1 C :s -0.0419 0.1465 0.0000 -0.0320 0.4980 -0.2790 0.0000 2 C :s -0.5020 0.5038 0.0000 -0.0228 2.7209 -1.4195 0.0000 3 C :s -0.1940 0.2173 -0.0000 -0.2403 -1.2273 0.7260 -0.0000 4 C :s 1.2710 -0.4762 0.0000 -2.6314 2.8431 -0.1746 -0.0000 5 C :pz -0.7323 -0.2642 -0.0000 0.1532 0.3477 1.2705 0.0000 6 C :pz -0.8214 0.9755 -0.0000 -1.0352 -0.4270 -0.6548 -0.0000 7 C :pz 1.4764 0.1687 0.0000 -1.8760 0.5738 0.8371 -0.0000 8 C :dxx -0.0222 0.0139 0.0142 -0.0239 -0.1592 0.1070 -0.0005 9 C :dyy -0.0222 0.0139 -0.0142 -0.0239 -0.1592 0.1070 0.0005 10 C :dzz -0.0142 0.0363 0.0000 -0.0154 -0.1785 0.0826 -0.0000 11 C :dxx -0.2312 0.0635 -0.4980 -0.0881 -1.2866 0.3275 -0.1360 12 C :dyy -0.2312 0.0635 0.4980 -0.0881 -1.2866 0.3275 0.1360 13 C :dzz 0.1361 0.6094 -0.0000 -0.3889 -0.6453 1.6675 -0.0000 14 C :fxxz 0.0441 -0.0501 -0.0056 0.0370 0.0265 0.0681 0.0668 15 C :fyyz 0.0441 -0.0501 0.0056 0.0370 0.0265 0.0681 -0.0668 16 C :fzzz 0.0802 -0.0102 0.0000 0.0246 0.0311 0.1275 0.0000 17 O :s 0.0138 0.0532 0.0000 -0.2047 0.0166 -0.0292 -0.0000 18 O :s 0.2932 -0.0178 0.0000 -1.0623 0.0514 -0.1876 -0.0000 19 O :s 0.1449 -0.3930 0.0000 -1.0922 0.1485 0.0094 0.0000 20 O :s -1.4372 0.4512 -0.0000 8.6806 -1.4874 -2.4436 0.0000 21 O :pz -0.6111 -0.3802 -0.0000 0.0290 0.2162 0.0948 -0.0000 22 O :pz 0.2474 -0.4536 0.0000 0.5052 0.3226 1.2878 0.0000 23 O :pz -0.0519 1.7880 0.0000 -2.4745 -0.3146 0.4501 -0.0000 24 O :dxx 0.0179 -0.0511 -0.0017 -0.0832 0.0118 0.0008 -0.0068 25 O :dyy 0.0179 -0.0511 0.0017 -0.0832 0.0118 0.0008 0.0068 26 O :dzz 0.0063 -0.0275 0.0000 -0.1048 0.0131 0.0141 0.0000 27 O :dxx 0.1327 -0.2529 -0.0397 -0.8730 0.0881 0.0244 0.4931 28 O :dyy 0.1327 -0.2529 0.0397 -0.8730 0.0881 0.0244 -0.4931 29 O :dzz 0.0194 -0.3876 0.0000 -0.8694 0.1445 -0.1396 -0.0000 30 O :fxxz -0.0187 0.0336 0.0006 -0.0304 -0.0150 -0.0712 -0.0039 31 O :fyyz -0.0187 0.0336 -0.0006 -0.0304 -0.0150 -0.0712 0.0039 32 O :fzzz -0.0085 0.0407 -0.0000 -0.0305 -0.0151 -0.0594 -0.0000 Orbital 15 1 C :s -0.1932 2 C :s -0.9994 3 C :s 0.0238 5 C :pz -2.9600 6 C :pz 3.9193 7 C :pz 0.4985 8 C :dxx -0.0423 9 C :dyy -0.0423 10 C :dzz 0.0487 11 C :dxx 0.1020 12 C :dyy 0.1020 13 C :dzz 0.0998 14 C :fxxz -0.1834 15 C :fyyz -0.1834 16 C :fzzz -0.4054 17 O :s -0.0590 18 O :s -0.3203 19 O :s -0.1478 20 O :s 1.0122 21 O :pz -0.2786 22 O :pz 0.5869 23 O :pz -0.4050 24 O :dxx -0.0137 25 O :dyy -0.0137 27 O :dxx -0.3500 28 O :dyy -0.3500 29 O :dzz 0.5418 30 O :fxxz -0.0556 31 O :fyyz -0.0556 32 O :fzzz -0.0628 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3775 -0.7901 0.2354 0.2249 -0.0085 4.2935 1.6603 2 C :px 0.0174 0.1373 1.6416 -0.2166 -0.1182 -6.4046 -3.0195 3 C :px 0.0179 -0.3705 -1.4679 -0.6218 0.4464 -0.4160 -0.4023 4 C :dxz -0.0183 0.0076 0.0104 0.0049 -0.0210 -0.0170 0.1414 5 C :dxz -0.0430 0.0140 0.0130 -0.0854 1.2042 0.2220 -0.7595 6 C :fxxx -0.0002 -0.0118 -0.1100 0.0200 0.0071 0.4434 0.1679 7 C :fxyy -0.0002 -0.0118 -0.1100 0.0200 0.0071 0.4434 0.1679 8 C :fxzz -0.0080 -0.0075 -0.1128 -0.0026 0.0240 0.4589 0.3083 9 O :px -0.8104 0.5040 -0.0059 -0.2585 -0.1469 0.1617 -0.0058 10 O :px 0.0069 -0.0889 0.0212 -1.4524 -0.0380 -0.0081 -0.0987 11 O :px -0.0285 0.2125 0.0822 1.7020 -0.6533 -0.3207 0.6097 12 O :dxz 0.0064 0.0044 -0.0030 0.0104 -0.0253 -0.0025 -0.0026 13 O :dxz 0.0262 0.0087 -0.0309 -0.0035 -0.0167 0.3298 -1.0642 14 O :fxxx -0.0004 0.0070 -0.0029 0.1002 0.0046 0.0049 0.0087 15 O :fxyy -0.0004 0.0070 -0.0029 0.1002 0.0046 0.0049 0.0087 16 O :fxzz -0.0040 0.0060 0.0014 0.1025 -0.0063 0.0035 0.0108 Orbital 8 9 10 11 1 C :px -0.0000 -0.1941 -0.1282 -0.3744 2 C :px 0.0000 0.4090 0.3725 4.4186 3 C :px -0.0000 0.1710 0.3288 -0.4509 4 C :dxz -0.0000 0.7434 -0.9050 -0.0147 5 C :dxz 0.0000 -0.2356 0.8281 -0.3190 6 C :fxxx -0.2039 -0.0904 -0.1208 -0.6211 7 C :fxyy 0.6118 -0.0904 -0.1208 -0.6211 8 C :fxzz -0.0000 0.2103 0.3393 -1.0498 9 O :px 0.0000 -2.3924 -1.8444 -1.5426 10 O :px -0.0000 3.6766 2.7487 2.6970 11 O :px -0.0000 0.1579 -0.2778 0.3252 12 O :dxz -0.0000 -0.0111 -0.0125 0.0404 13 O :dxz 0.0000 0.4076 0.3531 -0.4368 14 O :fxxx -0.0051 -0.2748 -0.1819 -0.1744 15 O :fxyy 0.0152 -0.2748 -0.1819 -0.1744 16 O :fxzz -0.0000 -0.2058 -0.2586 -0.2575 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3775 -0.7901 0.2354 0.2249 -0.0085 4.2935 1.6603 2 C :py 0.0174 0.1373 1.6416 -0.2166 -0.1182 -6.4046 -3.0195 3 C :py 0.0179 -0.3705 -1.4679 -0.6218 0.4464 -0.4160 -0.4023 4 C :dyz -0.0183 0.0076 0.0104 0.0049 -0.0210 -0.0170 0.1414 5 C :dyz -0.0430 0.0140 0.0130 -0.0854 1.2042 0.2220 -0.7595 6 C :fxxy -0.0002 -0.0118 -0.1100 0.0200 0.0071 0.4434 0.1679 7 C :fyyy -0.0002 -0.0118 -0.1100 0.0200 0.0071 0.4434 0.1679 8 C :fyzz -0.0080 -0.0075 -0.1128 -0.0026 0.0240 0.4589 0.3083 9 O :py -0.8104 0.5040 -0.0059 -0.2585 -0.1469 0.1617 -0.0058 10 O :py 0.0069 -0.0889 0.0212 -1.4524 -0.0380 -0.0081 -0.0987 11 O :py -0.0285 0.2125 0.0822 1.7020 -0.6533 -0.3207 0.6097 12 O :dyz 0.0064 0.0044 -0.0030 0.0104 -0.0253 -0.0025 -0.0026 13 O :dyz 0.0262 0.0087 -0.0309 -0.0035 -0.0167 0.3298 -1.0642 14 O :fxxy -0.0004 0.0070 -0.0029 0.1002 0.0046 0.0049 0.0087 15 O :fyyy -0.0004 0.0070 -0.0029 0.1002 0.0046 0.0049 0.0087 16 O :fyzz -0.0040 0.0060 0.0014 0.1025 -0.0063 0.0035 0.0108 Orbital 8 9 10 11 1 C :py -0.0000 -0.1941 -0.1282 -0.3744 2 C :py -0.0000 0.4090 0.3725 4.4186 3 C :py 0.0000 0.1710 0.3288 -0.4509 4 C :dyz -0.0000 0.7434 -0.9050 -0.0147 5 C :dyz -0.0000 -0.2356 0.8281 -0.3190 6 C :fxxy 0.6118 -0.0904 -0.1208 -0.6211 7 C :fyyy -0.2039 -0.0904 -0.1208 -0.6211 8 C :fyzz -0.0000 0.2103 0.3393 -1.0498 9 O :py 0.0000 -2.3924 -1.8444 -1.5426 10 O :py -0.0000 3.6766 2.7487 2.6970 11 O :py -0.0000 0.1579 -0.2778 0.3252 12 O :dyz 0.0000 -0.0111 -0.0125 0.0404 13 O :dyz -0.0000 0.4076 0.3531 -0.4368 14 O :fxxy 0.0152 -0.2748 -0.1819 -0.1744 15 O :fyyy -0.0051 -0.2748 -0.1819 -0.1744 16 O :fyzz 0.0000 -0.2058 -0.2586 -0.2575 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0285 -0.0011 0.2410 1.1571 0.0178 -0.0213 2 C :dxy 0.9959 -0.2721 -0.0697 -0.6161 0.0772 0.0968 3 C :fxyz 0.0111 0.1337 0.9686 -0.2168 0.2479 0.1082 4 O :dxy 0.0034 -0.0136 -0.0073 0.0060 -0.1109 1.1651 5 O :dxy 0.0794 0.9862 -0.3117 0.1253 -0.0114 -0.6255 6 O :fxyz -0.0011 -0.0079 -0.0869 -0.0014 1.0075 0.1140 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:21:27 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6614 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4584 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -113.0680222906379413 Iter. 1: Coupled cluster CC2 energy : -113.0651524241146291 Iter. 2: Coupled cluster CC2 energy : -113.0831799528925643 Iter. 3: Coupled cluster CC2 energy : -113.0954230910793825 Iter. 4: Coupled cluster CC2 energy : -113.0948970651937202 Iter. 5: Coupled cluster CC2 energy : -113.0946587020025191 Iter. 6: Coupled cluster CC2 energy : -113.0947821474874644 Iter. 7: Coupled cluster CC2 energy : -113.0947737801851076 Iter. 8: Coupled cluster CC2 energy : -113.0947652400706005 Iter. 9: Coupled cluster CC2 energy : -113.0947655417282647 Iter. 10: Coupled cluster CC2 energy : -113.0947659963209304 Iter. 11: Coupled cluster CC2 energy : -113.0947661311927988 Iter. 12: Coupled cluster CC2 energy : -113.0947662411632280 Iter. 13: Coupled cluster CC2 energy : -113.0947662489493695 CC2 energy converged to within 0.10D-07 is -113.094766248949 Final 2-norm of the CC vector function: 2.97959240D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6673895173 Total MP2 energy: -113.0680222906 Total CC2 energy: -113.0947662489 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2576978330 7.0123147436 2 0.3339864596 9.0882338724 3 0.5152338562 14.0202264188 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.837068415959521 @@ 1 2 -112.760779789373686 @@ 1 3 -112.579532392759603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4181 % Double Excitation Contribution : 5.5819 % ||T1||/||T2|| : 4.1128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.673978 | | 3 3 | 1 1 | 97 | | 0.673978 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.103956 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.050138 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.103956 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.050138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194338 Printed all double excitations greater than 0.047252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4398 % Double Excitation Contribution : 9.5602 % ||T1||/||T2|| : 3.0757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.211271 | | 1 1 | 3 3 | 57 | | -0.208248 | | 2 2 | 1 1 | 82 | | 0.618880 | | 3 3 | 1 1 | 97 | | 0.618880 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.110224 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.182789 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.110224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.190200 Printed all double excitations greater than 0.061839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1235 % Double Excitation Contribution : 5.8765 % ||T1||/||T2|| : 4.0021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.902316 | | 1 1 | 2 3 | 56 | | -0.249238 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.053889 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.094977 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.094977 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.055021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.194035 Printed all double excitations greater than 0.048483 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1948473379 5.3020657731 2 0.2226561877 6.0587830710 3 0.4478665955 12.1870700052 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.899918911076583 @@ 1 2 -112.872110061219885 @@ 1 3 -112.646899653438936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5053 % Double Excitation Contribution (+/-): 0.8900 % / 0.6047 % ||T1||/||T2|| : 8.1181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.683933 | | 3 3 | 1 1 | 97 | | 0.683933 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.070991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2504 % Double Excitation Contribution (+/-): 0.3352 % / 1.4145 % ||T1||/||T2|| : 7.4936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.685575 | | 3 3 | 1 1 | 97 | | 0.685575 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.082769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4518 % Double Excitation Contribution (+/-): 0.5000 % / 1.0482 % ||T1||/||T2|| : 7.9743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.901489 | | 1 1 | 3 3 | 57 | | -0.366411 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.033374 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.042275 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.033374 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.042275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024886 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2450566049 6.6683294293 2 0.4532800253 12.3343769224 3 0.5125585128 13.9474266223 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.849709644041056 @@ 2 2 -112.641486223676750 @@ 2 3 -112.582207736134592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4680 % Double Excitation Contribution : 5.5320 % ||T1||/||T2|| : 4.1324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.945519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065049 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.117174 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.098009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.194389 Printed all double excitations greater than 0.047040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3217 % Double Excitation Contribution : 10.6783 % ||T1||/||T2|| : 2.8922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.892999 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 1 | 4 2 | 82 | 0.067592 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.074542 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.182280 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.145201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.189020 Printed all double excitations greater than 0.065355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8822 % Double Excitation Contribution : 6.1178 % ||T1||/||T2|| : 3.9174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.927952 | | 1 2 | 3 1 | 48 | | -0.212367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.129277 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.053475 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.107628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.193786 Printed all double excitations greater than 0.049468 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1861405460 5.0651419147 2 0.3718767160 10.1192801970 3 0.4826125090 13.1325544082 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.908625702931715 @@ 2 2 -112.722889532978499 @@ 2 3 -112.612153739903761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8589 % Double Excitation Contribution (+/-): 0.3330 % / 0.8082 % ||T1||/||T2|| : 9.3076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.963243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.031429 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.031663 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.041387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3417 % Double Excitation Contribution (+/-): 0.7233 % / 1.9350 % ||T1||/||T2|| : 6.0513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.950340 | | 2 1 | 2 2 | 17 | | 0.208478 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.035786 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.050872 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.049397 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.065392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.032609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2753 % Double Excitation Contribution (+/-): 0.4637 % / 1.2610 % ||T1||/||T2|| : 7.5486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.926575 | | 1 2 | 3 1 | 48 | | -0.309061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.057503 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.044454 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.051045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198268 Printed all double excitations greater than 0.026265 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2450566049 6.6683294293 2 0.4532800253 12.3343769224 3 0.5125585128 13.9474266223 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.849709644041056 @@ 3 2 -112.641486223676750 @@ 3 3 -112.582207736134592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4680 % Double Excitation Contribution : 5.5320 % ||T1||/||T2|| : 4.1324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.945519 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065049 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.098009 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.117174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.194389 Printed all double excitations greater than 0.047040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3217 % Double Excitation Contribution : 10.6783 % ||T1||/||T2|| : 2.8922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.892999 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 2 2 1 | 19 2 | 97 | 0.067592 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.074542 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.145201 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.182280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.189020 Printed all double excitations greater than 0.065355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8822 % Double Excitation Contribution : 6.1178 % ||T1||/||T2|| : 3.9174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.927952 | | 1 3 | 3 1 | 54 | | -0.212367 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.107628 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.129277 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.053475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.193786 Printed all double excitations greater than 0.049468 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1861405460 5.0651419147 2 0.3718767160 10.1192801970 3 0.4826125090 13.1325544082 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.908625702931715 @@ 3 2 -112.722889532978499 @@ 3 3 -112.612153739903761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8589 % Double Excitation Contribution (+/-): 0.3330 % / 0.8082 % ||T1||/||T2|| : 9.3076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.963243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.041387 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.031429 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.031663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3417 % Double Excitation Contribution (+/-): 0.7233 % / 1.9350 % ||T1||/||T2|| : 6.0513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.950340 | | 3 1 | 2 2 | 17 | | 0.208478 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.035786 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.065392 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.050872 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.049397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.032609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2753 % Double Excitation Contribution (+/-): 0.4637 % / 1.2610 % ||T1||/||T2|| : 7.5486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.926575 | | 1 3 | 3 1 | 54 | | -0.309061 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.051045 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.057503 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.044454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198268 Printed all double excitations greater than 0.026265 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2463868889 6.7045282988 2 0.2576980010 7.0123193164 3 0.6391950404 17.3933818285 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.848379360026726 @@ 4 2 -112.837068247911276 @@ 4 3 -112.455571208584189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4304 % Double Excitation Contribution : 6.5696 % ||T1||/||T2|| : 3.7712 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 | 34 | | 0.669964 | | 3 2 | 1 1 | 19 | | -0.669911 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.092565 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.092570 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.092567 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.092562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193319 Printed all double excitations greater than 0.051262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2542 % Double Excitation Contribution : 7.7458 % ||T1||/||T2|| : 3.4511 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 | 34 | | 0.666196 | | 3 2 | 1 1 | 19 | | 0.666224 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.106455 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.099053 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.106450 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.099058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192098 Printed all double excitations greater than 0.055663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4192 % Double Excitation Contribution : 9.5808 % ||T1||/||T2|| : 3.0721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.656203 | | 3 2 | 2 1 | 20 | | 0.656325 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.117309 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.122051 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.122031 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.117327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.190178 Printed all double excitations greater than 0.061906 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2226550808 6.0587529502 2 0.2446231073 6.6565333587 3 0.6395015611 17.4017226821 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.872111168141757 @@ 4 2 -112.850143141673470 @@ 4 3 -112.455264687844974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2503 % Double Excitation Contribution (+/-): 0.3352 % / 1.4145 % ||T1||/||T2|| : 7.4935 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 | 34 | | 0.685578 | | 3 2 | 1 1 | 19 | | 0.685573 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.043271 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.039496 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.043271 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.039497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8507 % Double Excitation Contribution (+/-): 0.3710 % / 1.7783 % ||T1||/||T2|| : 6.7473 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 | 34 | | -0.685692 | | 3 2 | 1 1 | 19 | | 0.685704 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.051042 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.043451 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.051038 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197839 Printed all double excitations greater than 0.029321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9150 % Double Excitation Contribution (+/-): 0.7901 % / 2.2948 % ||T1||/||T2|| : 5.6049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.680364 | | 3 2 | 2 1 | 20 | | 0.680375 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.042710 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.058003 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.042710 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.060462 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.060460 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.058005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196891 Printed all double excitations greater than 0.035128 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.0947662489493695 Iter. 1: Coupled cluster CCSD energy : -113.0304599861113246 Iter. 2: Coupled cluster CCSD energy : -113.0511747584756819 Iter. 3: Coupled cluster CCSD energy : -113.0577711896500830 Iter. 4: Coupled cluster CCSD energy : -113.0580028164043824 Iter. 5: Coupled cluster CCSD energy : -113.0578855376148368 Iter. 6: Coupled cluster CCSD energy : -113.0576938919417103 Iter. 7: Coupled cluster CCSD energy : -113.0576136823856785 Iter. 8: Coupled cluster CCSD energy : -113.0576100460694562 Iter. 9: Coupled cluster CCSD energy : -113.0576043166586544 Iter. 10: Coupled cluster CCSD energy : -113.0576058011743328 Iter. 11: Coupled cluster CCSD energy : -113.0576047744871602 Iter. 12: Coupled cluster CCSD energy : -113.0576047194016951 Iter. 13: Coupled cluster CCSD energy : -113.0576046686512086 Iter. 14: Coupled cluster CCSD energy : -113.0576046740638674 CCSD energy converged to within 0.10D-07 is -113.057604674064 Final 2-norm of the CC vector function: 2.38804470D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6673895173 Total RSTAR energy: -113.0947662489 Total CCSD energy: -113.0576046741 +--------------------------------------------+ ! 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: 13665 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 0.2248774434 6.1192265115 2 0.3599494834 9.7947236877 3 0.5279325893 14.3657765247 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.832727230699788 @@ 1 2 -112.697655190709341 @@ 1 3 -112.529672084751908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6993 % Double Excitation Contribution : 7.3007 % ||T1||/||T2|| : 3.5633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.667501 | | 3 3 | 1 1 | 97 | | 0.667501 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.124327 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.054349 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.124327 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.054349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192561 Printed all double excitations greater than 0.054040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9663 % Double Excitation Contribution : 8.0337 % ||T1||/||T2|| : 3.3834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.273311 | | 1 1 | 3 3 | 57 | | -0.259580 | | 2 2 | 1 1 | 82 | | 0.602631 | | 3 3 | 1 1 | 97 | | 0.602631 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.111835 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.114283 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.111835 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.070327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.191798 Printed all double excitations greater than 0.056688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8245 % Double Excitation Contribution : 8.1755 % ||T1||/||T2|| : 3.3514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.854993 | | 1 1 | 2 3 | 56 | | -0.274644 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.081062 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.081062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9053 Printed all single excitations greater than 0.191650 Printed all double excitations greater than 0.057186 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.1675375491 4.5589286173 2 0.1969305733 5.3587534924 3 0.4462347933 12.1426664079 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.890067124996648 @@ 1 2 -112.860674100777871 @@ 1 3 -112.611369880778184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6417 % Double Excitation Contribution (+/-): 0.6744 % / 0.6839 % ||T1||/||T2|| : 8.5218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.684139 | | 3 3 | 1 1 | 97 | | 0.684139 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.059536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2754 % Double Excitation Contribution (+/-): 0.2144 % / 1.5102 % ||T1||/||T2|| : 7.5488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.685624 | | 3 3 | 1 1 | 97 | | 0.685624 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.083108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198268 Printed all double excitations greater than 0.026265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2388 % Double Excitation Contribution (+/-): 0.2847 % / 1.4765 % ||T1||/||T2|| : 7.4685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.875210 | | 1 1 | 3 3 | 57 | | -0.406703 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.038500 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.038500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198231 Printed all double excitations greater than 0.026542 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2375854900 6.4650300498 2 0.4328682918 11.7789453998 3 0.4956412097 13.4870833874 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.820019184113335 @@ 2 2 -112.624736382289356 @@ 2 3 -112.561963464364396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4770 % Double Excitation Contribution : 5.5230 % ||T1||/||T2|| : 4.1359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.944815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065228 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.110381 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.075195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.194399 Printed all double excitations greater than 0.047002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.1292 % Double Excitation Contribution : 27.8708 % ||T1||/||T2|| : 1.6087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.194525 | | 2 1 | 1 2 | 16 | | 0.798686 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.370099 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.170967 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.207623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.169858 Printed all double excitations greater than 0.105586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0887 % Double Excitation Contribution : 8.9113 % ||T1||/||T2|| : 3.1971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.893951 | | 1 2 | 3 1 | 48 | | -0.273468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.135512 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.081438 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.066457 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.075291 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.082897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190881 Printed all double excitations greater than 0.059704 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1750407215 4.7631003240 2 0.3653831259 9.9425806219 3 0.4586915464 12.4816319040 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.882563952604983 @@ 2 2 -112.692221548192748 @@ 2 3 -112.598913127624385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7712 % Double Excitation Contribution (+/-): 0.2141 % / 1.0148 % ||T1||/||T2|| : 8.9653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.961179 | | 2 1 | 2 3 | 32 | | -0.208263 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.024174 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.039697 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.023081 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.025943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6070 % Double Excitation Contribution (+/-): 0.3956 % / 2.9974 % ||T1||/||T2|| : 5.3360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.942449 | | 2 1 | 2 2 | 17 | | 0.205084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.042542 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.038595 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.043538 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.093156 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.076760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9589 % Double Excitation Contribution (+/-): 0.3681 % / 2.6731 % ||T1||/||T2|| : 5.6465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.887070 | | 1 2 | 3 1 | 48 | | -0.372009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.044569 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.063297 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.041600 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.063507 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.057713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034878 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2375854900 6.4650300498 2 0.4328682918 11.7789453998 3 0.4956412097 13.4870833874 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.820019184113335 @@ 3 2 -112.624736382289356 @@ 3 3 -112.561963464364382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4770 % Double Excitation Contribution : 5.5230 % ||T1||/||T2|| : 4.1359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.944815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065228 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.075195 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.110381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.194399 Printed all double excitations greater than 0.047002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.1292 % Double Excitation Contribution : 27.8708 % ||T1||/||T2|| : 1.6087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.194525 | | 3 1 | 1 2 | 16 | | 0.798686 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.170967 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.370099 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.207623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.169858 Printed all double excitations greater than 0.105586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0887 % Double Excitation Contribution : 8.9113 % ||T1||/||T2|| : 3.1971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.893951 | | 1 3 | 3 1 | 54 | | -0.273468 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.081438 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.066457 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.135512 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.082897 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.075291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190881 Printed all double excitations greater than 0.059704 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1750407215 4.7631003240 2 0.3653831259 9.9425806219 3 0.4586915464 12.4816319040 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.882563952604997 @@ 3 2 -112.692221548192748 @@ 3 3 -112.598913127624385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7712 % Double Excitation Contribution (+/-): 0.2141 % / 1.0148 % ||T1||/||T2|| : 8.9653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.961179 | | 3 1 | 2 3 | 32 | | -0.208263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.039697 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.023081 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.024174 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.025943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6070 % Double Excitation Contribution (+/-): 0.3956 % / 2.9974 % ||T1||/||T2|| : 5.3360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.942449 | | 3 1 | 2 2 | 17 | | 0.205084 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.038595 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.042542 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.093156 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.043538 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.076760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9589 % Double Excitation Contribution (+/-): 0.3681 % / 2.6731 % ||T1||/||T2|| : 5.6465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.887070 | | 1 3 | 3 1 | 54 | | -0.372009 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.044569 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.041600 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.063507 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.063297 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.057713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034878 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.2209788573 6.0131405869 2 0.2248774568 6.1192268760 3 0.5883544229 16.0099382526 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.836625816813836 @@ 4 2 -112.832727217305575 @@ 4 3 -112.469250251183198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5063 % Double Excitation Contribution : 7.4937 % ||T1||/||T2|| : 3.5135 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 | 34 | | 0.666538 | | 3 2 | 1 1 | 19 | | -0.666538 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.102575 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.102575 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.102575 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.102575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.192360 Printed all double excitations greater than 0.054749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7329 % Double Excitation Contribution : 10.2671 % ||T1||/||T2|| : 2.9563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.656736 | | 3 2 | 1 1 | 19 | | 0.656736 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.128450 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.116199 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.128450 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.116199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.189455 Printed all double excitations greater than 0.064085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0052 % Double Excitation Contribution : 97.9948 % ||T1||/||T2|| : 0.1430 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 | 34 | | 0.029894 | | 3 2 | 1 1 | 19 | | 0.029894 | | 4 1 | 1 3 | 13 | | 0.130243 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 1186 | 0.200555 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.922361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.028321 Printed all double excitations greater than 0.197985 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.1969316191 5.3587819498 2 0.2143669324 5.8332209581 3 0.5445849727 14.8189109276 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.860673054986748 @@ 4 2 -112.843237741712315 @@ 4 3 -112.513019701344547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2755 % Double Excitation Contribution (+/-): 0.2144 % / 1.5101 % ||T1||/||T2|| : 7.5489 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 | 34 | | 0.685623 | | 3 2 | 1 1 | 19 | | 0.685623 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.046768 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.036336 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.046768 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.036336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198268 Printed all double excitations greater than 0.026264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5438 % Double Excitation Contribution (+/-): 0.2164 % / 2.2398 % ||T1||/||T2|| : 6.3018 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 | 34 | | -0.684559 | | 3 2 | 1 1 | 19 | | 0.684559 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.060212 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.043088 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.060212 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197529 Printed all double excitations greater than 0.031345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8420 % Double Excitation Contribution (+/-): 7.3588 % / 91.7992 % ||T1||/||T2|| : 0.0921 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 | 34 | | -0.063335 | | 3 2 | 1 1 | 19 | | 0.063335 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | -0.207151 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.246756 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.882276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.018352 Printed all double excitations greater than 0.199156 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.0576046740638674 Iter. 1: Coupled cluster CC3 energy : -113.0945589193092076 Iter. 2: Coupled cluster CC3 energy : -113.0897681614858783 Iter. 3: Coupled cluster CC3 energy : -113.0913013017818400 Iter. 4: Coupled cluster CC3 energy : -113.0920263346967118 Iter. 5: Coupled cluster CC3 energy : -113.0919897265058580 Iter. 6: Coupled cluster CC3 energy : -113.0920264529755883 Iter. 7: Coupled cluster CC3 energy : -113.0920328004244624 Iter. 8: Coupled cluster CC3 energy : -113.0920325104572299 Iter. 9: Coupled cluster CC3 energy : -113.0920325926147001 Iter. 10: Coupled cluster CC3 energy : -113.0920325167336387 Iter. 11: Coupled cluster CC3 energy : -113.0920325720643405 Iter. 12: Coupled cluster CC3 energy : -113.0920325916326590 Iter. 13: Coupled cluster CC3 energy : -113.0920326001740932 CC3 energy converged to within 0.10D-07 is -113.092032600174 Final 2-norm of the CC vector function: 7.22762970D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6673895173 Total RSTAR energy: -113.0576046741 Total CC3 energy: -113.0920326002 +--------------------------------------------+ ! 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: 13665 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= 0.527933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2305690073 6.2741018446 2 0.3566781727 9.7057067962 3 0.5088553455 13.8466583130 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.861463592873335 @@ 1 2 -112.735354427489042 @@ 1 3 -112.583177254699109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6702 % Double Excitation Contribution : 10.3298 % ||T1||/||T2|| : 2.9463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.656671 | | 3 3 | 1 1 | 97 | | 0.656671 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.157509 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.076577 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.157509 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.076577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.189389 Printed all double excitations greater than 0.064280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4750 % Double Excitation Contribution : 16.5250 % ||T1||/||T2|| : 2.2475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.287405 | | 1 1 | 3 3 | 57 | | -0.254199 | | 2 2 | 1 1 | 82 | | 0.563901 | | 3 3 | 1 1 | 97 | | 0.563901 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.168547 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.200739 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.168547 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.109404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.182729 Printed all double excitations greater than 0.081302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8662 % Double Excitation Contribution : 22.1338 % ||T1||/||T2|| : 1.8756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.748578 | | 1 1 | 2 3 | 56 | | -0.392961 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.104511 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.104511 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.187164 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.187164 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.143948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9096 Printed all single excitations greater than 0.176484 Printed all double excitations greater than 0.094093 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= 0.508855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230674 6.276965 2 0.356501 9.700875 3 0.509139 13.854369 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= 0.509139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230674 6.276951 2 0.356501 9.700890 3 0.509135 13.854279 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.582897184297209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7285 % Double Excitation Contribution : 10.2715 % ||T1||/||T2|| : 2.9556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.656891 | | 3 3 | 1 1 | 97 | | 0.656891 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.156848 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.076216 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.156848 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.076216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.189450 Printed all double excitations greater than 0.064098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7395 % Double Excitation Contribution : 16.2605 % ||T1||/||T2|| : 2.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.286452 | | 1 1 | 3 3 | 57 | | -0.254010 | | 2 2 | 1 1 | 82 | | 0.565409 | | 3 3 | 1 1 | 97 | | 0.565409 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.167130 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.197735 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.167130 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.109263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.183019 Printed all double excitations greater than 0.080649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5252 % Double Excitation Contribution : 21.4748 % ||T1||/||T2|| : 1.9122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.753723 | | 1 1 | 2 3 | 56 | | -0.390298 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.102442 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.102442 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.181985 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.181985 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.140557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9096 Printed all single excitations greater than 0.177229 Printed all double excitations greater than 0.092682 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= 0.356501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231475 6.298757 2 0.355629 9.677169 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= 0.355629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231476 6.298794 2 0.355628 9.677120 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.736404967775783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1371 % Double Excitation Contribution : 9.8629 % ||T1||/||T2|| : 3.0231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.658438 | | 3 3 | 1 1 | 97 | | 0.658438 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.152198 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.073709 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.152198 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.073709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.189881 Printed all double excitations greater than 0.062810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3702 % Double Excitation Contribution : 14.6298 % ||T1||/||T2|| : 2.4157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.280601 | | 1 1 | 3 3 | 57 | | -0.252783 | | 2 2 | 1 1 | 82 | | 0.574608 | | 3 3 | 1 1 | 97 | | 0.574608 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.157958 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.178915 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.157958 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.107777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.184792 Printed all double excitations greater than 0.076498 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232065 6.314806 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232064 6.314782 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.859968609393704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4047 % Double Excitation Contribution : 9.5953 % ||T1||/||T2|| : 3.0695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.659447 | | 3 3 | 1 1 | 97 | | 0.659447 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.149129 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.072009 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.149129 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.072009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190163 Printed all double excitations greater than 0.061952 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.446235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1808198918 4.9203595480 2 0.2072786608 5.6403392772 3 0.4354083776 11.8480646524 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.911212708396221 @@ 1 2 -112.884753939388901 @@ 1 3 -112.656624222525522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9291 % Double Excitation Contribution (+/-): 1.2691 % / 0.8018 % ||T1||/||T2|| : 6.8767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.681970 | | 3 3 | 1 1 | 97 | | 0.681970 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.089762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3102 % Double Excitation Contribution (+/-): 0.2435 % / 2.4464 % ||T1||/||T2|| : 6.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.682437 | | 3 3 | 1 1 | 97 | | 0.682437 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.116871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197292 Printed all double excitations greater than 0.032801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5410 % Double Excitation Contribution (+/-): 0.3602 % / 2.0988 % ||T1||/||T2|| : 6.2982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.879177 | | 1 1 | 3 3 | 57 | | -0.385405 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.045692 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.045692 | | 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.035352 | | 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.035352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197526 Printed all double excitations greater than 0.031362 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= 0.435408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180792 4.919588 2 0.207285 5.640512 3 0.435515 11.850978 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= 0.435515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180792 4.919610 2 0.207286 5.640529 3 0.435515 11.850959 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.656517855294425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9383 % Double Excitation Contribution (+/-): 1.2605 % / 0.8012 % ||T1||/||T2|| : 6.8922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.682003 | | 3 3 | 1 1 | 97 | | 0.682003 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.089374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3215 % Double Excitation Contribution (+/-): 0.2431 % / 2.4353 % ||T1||/||T2|| : 6.0278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.682479 | | 3 3 | 1 1 | 97 | | 0.682479 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.116494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5452 % Double Excitation Contribution (+/-): 0.3594 % / 2.0955 % ||T1||/||T2|| : 6.3037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.879222 | | 1 1 | 3 3 | 57 | | -0.385431 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.045623 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.045623 | | 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.035331 | | 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.035331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031336 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= 0.207286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180357 4.907753 2 0.207475 5.645687 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= 0.207475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180358 4.907781 2 0.207476 5.645709 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.884556596490569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0922 % Double Excitation Contribution (+/-): 1.1137 % / 0.7940 % ||T1||/||T2|| : 7.1705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.682569 | | 3 3 | 1 1 | 97 | | 0.682569 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.082267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5196 % Double Excitation Contribution (+/-): 0.2408 % / 2.2396 % ||T1||/||T2|| : 6.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.683225 | | 3 3 | 1 1 | 97 | | 0.683225 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.109456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031499 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180316 4.906645 Converged root to diff. 0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.911716718639894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1061 % Double Excitation Contribution (+/-): 1.1005 % / 0.7934 % ||T1||/||T2|| : 7.1973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.682617 | | 3 3 | 1 1 | 97 | | 0.682617 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.081594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027524 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.495641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2360800530 6.4240650260 2 0.3955453323 10.7633360100 3 0.4914525251 13.3731034817 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.855952547192302 @@ 2 2 -112.696487267860263 @@ 2 3 -112.600580075065253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1813 % Double Excitation Contribution : 7.8187 % ||T1||/||T2|| : 3.4336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.937422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072345 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.145025 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.105286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192022 Printed all double excitations greater than 0.055924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.7358 % Double Excitation Contribution : 53.2642 % ||T1||/||T2|| : 0.9367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.656424 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.525113 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.263535 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.321960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.136727 Printed all double excitations greater than 0.145965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.9300 % Double Excitation Contribution : 41.0700 % ||T1||/||T2|| : 1.1979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.691832 | | 1 2 | 3 1 | 48 | | -0.247689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.136604 | | 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.153861 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.427185 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.313724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.153532 Printed all double excitations greater than 0.128172 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= 0.491453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236108 6.424812 2 0.395668 10.766672 3 0.491519 13.374926 Converged root to diff. -0.000067 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.600513100334908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1899 % Double Excitation Contribution : 7.8101 % ||T1||/||T2|| : 3.4357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.937458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072331 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.144916 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.105172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192031 Printed all double excitations greater than 0.055893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.7857 % Double Excitation Contribution : 53.2143 % ||T1||/||T2|| : 0.9377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.656752 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.524830 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.263233 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.321887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.136800 Printed all double excitations greater than 0.145896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.2107 % Double Excitation Contribution : 40.7893 % ||T1||/||T2|| : 1.2048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.693951 | | 1 2 | 3 1 | 48 | | -0.248218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.136889 | | 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.153511 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.425179 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.312255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.153897 Printed all double excitations greater than 0.127733 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= 0.395668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236715 6.441355 2 0.398293 10.838104 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= 0.398293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236699 6.440900 2 0.398225 10.836260 Converged root to diff. 0.000068 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.693807342695862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3679 % Double Excitation Contribution : 7.6321 % ||T1||/||T2|| : 3.4789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.938171 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072122 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.142496 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.102778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192216 Printed all double excitations greater than 0.055252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.8167 % Double Excitation Contribution : 52.1833 % ||T1||/||T2|| : 0.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.663536 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.518978 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.256746 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.320395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.138299 Printed all double excitations greater than 0.144476 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237658 6.467012 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237653 6.466860 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.854379878398163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6148 % Double Excitation Contribution : 7.3852 % ||T1||/||T2|| : 3.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.939134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.071775 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.139069 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.099440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192473 Printed all double excitations greater than 0.054351 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.458692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1732794907 4.7151747965 2 0.3518933285 9.5755045622 3 0.4105568850 11.1718211370 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.918753109499377 @@ 2 2 -112.740139271694858 @@ 2 3 -112.681475715202339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1652 % Double Excitation Contribution (+/-): 0.3234 % / 1.5114 % ||T1||/||T2|| : 7.3145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.958056 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.035031 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.053855 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.029894 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.041619 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.029717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7000 % Double Excitation Contribution (+/-): 1.7090 % / 9.5911 % ||T1||/||T2|| : 2.8017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.893879 | | 2 1 | 2 2 | 17 | | 0.190828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.077630 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.113088 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.178872 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.182046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.188361 Printed all double excitations greater than 0.067231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3347 % Double Excitation Contribution (+/-): 10.7260 % / 56.9393 % ||T1||/||T2|| : 0.6913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.141505 | | 2 1 | 1 2 | 16 | | -0.496008 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.449270 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.287890 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.512483 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.166107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9171 Printed all single excitations greater than 0.113727 Printed all double excitations greater than 0.164518 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= 0.410557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173668 4.725754 2 0.352670 9.596637 3 0.412165 11.215582 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= 0.412165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173658 4.725470 2 0.352646 9.595973 3 0.412113 11.214174 Converged root to diff. 0.000052 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.679919274266709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1829 % Double Excitation Contribution (+/-): 0.3202 % / 1.4970 % ||T1||/||T2|| : 7.3506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.958215 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.034666 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.053450 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.029575 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.041263 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.029556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198175 Printed all double excitations greater than 0.026960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0707 % Double Excitation Contribution (+/-): 1.6211 % / 9.3082 % ||T1||/||T2|| : 2.8548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.896646 | | 2 1 | 2 2 | 17 | | 0.191263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.076143 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.109801 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.175642 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.179107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.188755 Printed all double excitations greater than 0.066119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9349 % Double Excitation Contribution (+/-): 10.8362 % / 57.2289 % ||T1||/||T2|| : 0.6850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.147029 | | 2 1 | 1 2 | 16 | | -0.489418 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.448244 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.289423 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.515074 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.168737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9163 Printed all single excitations greater than 0.113022 Printed all double excitations greater than 0.165003 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= 0.352646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174114 4.737883 2 0.353539 9.620276 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= 0.353539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174110 4.737763 2 0.353542 9.620360 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.738490871418691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2031 % Double Excitation Contribution (+/-): 0.3166 % / 1.4803 % ||T1||/||T2|| : 7.3927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.958398 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.034246 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.052972 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.029223 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.040852 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.029367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198195 Printed all double excitations greater than 0.026810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4884 % Double Excitation Contribution (+/-): 1.5247 % / 8.9870 % ||T1||/||T2|| : 2.9178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.899705 | | 2 1 | 2 2 | 17 | | 0.191800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.074466 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.106084 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.172000 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.175637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.189197 Printed all double excitations greater than 0.064843 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175353 4.771587 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175348 4.771455 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.916684861025146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2582 % Double Excitation Contribution (+/-): 0.3071 % / 1.4346 % ||T1||/||T2|| : 7.5109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.958869 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.033154 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.051707 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.028206 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.039665 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.028811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026395 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.495641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2360800530 6.4240650260 2 0.3955453323 10.7633360100 3 0.4914525251 13.3731034817 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.855952547192288 @@ 3 2 -112.696487267860263 @@ 3 3 -112.600580075065253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1813 % Double Excitation Contribution : 7.8187 % ||T1||/||T2|| : 3.4336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.937422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072345 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.105286 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.145025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192022 Printed all double excitations greater than 0.055924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.7358 % Double Excitation Contribution : 53.2642 % ||T1||/||T2|| : 0.9367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.656424 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.263535 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.525113 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.321960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.136727 Printed all double excitations greater than 0.145965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.9300 % Double Excitation Contribution : 41.0700 % ||T1||/||T2|| : 1.1979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.691832 | | 1 3 | 3 1 | 54 | | -0.247689 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.136604 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.313724 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.427185 | | 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.153861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.153532 Printed all double excitations greater than 0.128172 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= 0.491453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236108 6.424812 2 0.395668 10.766672 3 0.491519 13.374926 Converged root to diff. -0.000067 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.600513100334908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1899 % Double Excitation Contribution : 7.8101 % ||T1||/||T2|| : 3.4357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.937458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072331 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.105172 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.144916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192031 Printed all double excitations greater than 0.055893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.7857 % Double Excitation Contribution : 53.2143 % ||T1||/||T2|| : 0.9377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.656752 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.263233 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.524830 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.321887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.136800 Printed all double excitations greater than 0.145896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.2107 % Double Excitation Contribution : 40.7893 % ||T1||/||T2|| : 1.2048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.693951 | | 1 3 | 3 1 | 54 | | -0.248218 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.136889 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.312255 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.425179 | | 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.153511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.153897 Printed all double excitations greater than 0.127733 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= 0.395668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236715 6.441355 2 0.398293 10.838104 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= 0.398293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236699 6.440900 2 0.398225 10.836260 Converged root to diff. 0.000068 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.693807342695848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3679 % Double Excitation Contribution : 7.6321 % ||T1||/||T2|| : 3.4789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.938171 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072122 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.102778 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.142496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192216 Printed all double excitations greater than 0.055252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.8167 % Double Excitation Contribution : 52.1833 % ||T1||/||T2|| : 0.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.663536 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.256746 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.518978 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.320395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.138299 Printed all double excitations greater than 0.144476 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237658 6.467012 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237653 6.466860 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.854379878398149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6148 % Double Excitation Contribution : 7.3852 % ||T1||/||T2|| : 3.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.939134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.071775 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.099440 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.139069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192473 Printed all double excitations greater than 0.054351 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.458692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1732794907 4.7151747965 2 0.3518933285 9.5755045622 3 0.4105568850 11.1718211370 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.918753109499363 @@ 3 2 -112.740139271694858 @@ 3 3 -112.681475715202339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1652 % Double Excitation Contribution (+/-): 0.3234 % / 1.5114 % ||T1||/||T2|| : 7.3145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.958056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.053855 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.029894 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.035031 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.029717 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.041619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7000 % Double Excitation Contribution (+/-): 1.7090 % / 9.5911 % ||T1||/||T2|| : 2.8017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.893879 | | 3 1 | 2 2 | 17 | | 0.190828 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.077630 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.178872 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.113088 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.182046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.188361 Printed all double excitations greater than 0.067231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3347 % Double Excitation Contribution (+/-): 10.7260 % / 56.9393 % ||T1||/||T2|| : 0.6913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.141505 | | 3 1 | 1 2 | 16 | | -0.496008 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.449270 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.166107 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.287890 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.512483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9171 Printed all single excitations greater than 0.113727 Printed all double excitations greater than 0.164518 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= 0.410557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173668 4.725754 2 0.352670 9.596637 3 0.412165 11.215582 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= 0.412165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173658 4.725470 2 0.352646 9.595973 3 0.412113 11.214174 Converged root to diff. 0.000052 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.679919274266709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1829 % Double Excitation Contribution (+/-): 0.3202 % / 1.4970 % ||T1||/||T2|| : 7.3506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.958215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.053450 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.029575 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.034666 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.029556 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.041263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198175 Printed all double excitations greater than 0.026960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0707 % Double Excitation Contribution (+/-): 1.6211 % / 9.3082 % ||T1||/||T2|| : 2.8548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.896646 | | 3 1 | 2 2 | 17 | | 0.191263 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.076143 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.175642 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.109801 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.179107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.188755 Printed all double excitations greater than 0.066119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9349 % Double Excitation Contribution (+/-): 10.8362 % / 57.2289 % ||T1||/||T2|| : 0.6850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.147029 | | 3 1 | 1 2 | 16 | | -0.489418 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.448244 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.168737 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.289423 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.515074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9163 Printed all single excitations greater than 0.113022 Printed all double excitations greater than 0.165003 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= 0.352646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174114 4.737883 2 0.353539 9.620276 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= 0.353539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174110 4.737763 2 0.353542 9.620360 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.738490871418691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2031 % Double Excitation Contribution (+/-): 0.3166 % / 1.4803 % ||T1||/||T2|| : 7.3927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.958398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.052972 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.029223 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.034246 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.029367 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.040852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198195 Printed all double excitations greater than 0.026810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4884 % Double Excitation Contribution (+/-): 1.5247 % / 8.9870 % ||T1||/||T2|| : 2.9178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.899705 | | 3 1 | 2 2 | 17 | | 0.191800 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.074466 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.172000 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.106084 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.175637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.189197 Printed all double excitations greater than 0.064843 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175353 4.771587 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175348 4.771455 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.916684861025132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2582 % Double Excitation Contribution (+/-): 0.3071 % / 1.4346 % ||T1||/||T2|| : 7.5109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.958869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.051707 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.028206 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.033154 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.028811 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.039665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026395 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.588354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2268623148 6.1732376118 2 0.2302132935 6.2644223796 3 0.4934569347 13.4276462400 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.865170285335964 @@ 4 2 -112.861819306677006 @@ 4 3 -112.598575665518624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7803 % Double Excitation Contribution : 12.2197 % ||T1||/||T2|| : 2.6802 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 | 34 | | 0.649313 | | 3 2 | 1 1 | 19 | | -0.649313 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.141213 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.141213 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.141213 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.141213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.187382 Printed all double excitations greater than 0.069913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8657 % Double Excitation Contribution : 15.1343 % ||T1||/||T2|| : 2.3680 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 | 34 | | 0.638811 | | 3 2 | 1 1 | 19 | | 0.638811 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.162462 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.148777 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.162462 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.148777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.184245 Printed all double excitations greater than 0.077806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2619 % Double Excitation Contribution : 98.7381 % ||T1||/||T2|| : 0.1131 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 | 34 | | 0.040634 | | 3 2 | 1 1 | 19 | | 0.040634 | | 4 1 | 1 3 | 13 | | 0.090139 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.927396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.022467 Printed all double excitations greater than 0.198734 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= 0.493457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227224 6.183091 2 0.230761 6.279339 3 0.497583 13.539910 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= 0.497583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227205 6.182551 2 0.230737 6.278683 3 0.497411 13.535252 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= 0.497411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227206 6.182580 2 0.230739 6.278717 3 0.497418 13.535446 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.594614104352758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2345 % Double Excitation Contribution : 11.7655 % ||T1||/||T2|| : 2.7385 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 | 34 | | 0.651031 | | 3 2 | 1 1 | 19 | | -0.651031 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.137703 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.137703 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.137703 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.137703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.187866 Printed all double excitations greater than 0.068602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3237 % Double Excitation Contribution : 14.6763 % ||T1||/||T2|| : 2.4112 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 | 34 | | 0.640571 | | 3 2 | 1 1 | 19 | | 0.640571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.159322 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.145728 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.159322 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.145728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.184742 Printed all double excitations greater than 0.076619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2768 % Double Excitation Contribution : 98.7232 % ||T1||/||T2|| : 0.1137 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 | 34 | | 0.039874 | | 3 2 | 1 1 | 19 | | 0.039874 | | 4 1 | 1 3 | 13 | | 0.091580 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 1186 | 0.198837 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.927373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.022599 Printed all double excitations greater than 0.198719 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= 0.230739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228152 6.208345 2 0.232067 6.314866 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= 0.232067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228147 6.208187 2 0.232060 6.314676 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.859972507097993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1966 % Double Excitation Contribution : 10.8034 % ||T1||/||T2|| : 2.8734 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 | 34 | | 0.654652 | | 3 2 | 1 1 | 19 | | -0.654652 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.130058 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.130058 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.130058 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.130058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.188888 Printed all double excitations greater than 0.065737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3152 % Double Excitation Contribution : 13.6848 % ||T1||/||T2|| : 2.5114 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 | 34 | | 0.644360 | | 3 2 | 1 1 | 19 | | 0.644360 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.152384 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.139014 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.152384 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.139014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.185812 Printed all double excitations greater than 0.073986 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228164 6.208667 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.863868279089800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2025 % Double Excitation Contribution : 10.7975 % ||T1||/||T2|| : 2.8743 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 | 34 | | 0.654675 | | 3 2 | 1 1 | 19 | | -0.654675 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.130014 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.130014 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.130014 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.130014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.188894 Printed all double excitations greater than 0.065719 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.544585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2072574557 5.6397622571 2 0.2211811154 6.0186443119 3 0.4472222259 12.1695358156 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.884775144487747 @@ 4 2 -112.870851484745899 @@ 4 3 -112.644810374296597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1908 % Double Excitation Contribution (+/-): 0.2444 % / 2.5648 % ||T1||/||T2|| : 5.8819 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 | 34 | | 0.681986 | | 3 2 | 1 1 | 19 | | 0.681986 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.067688 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.053295 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.067688 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.053295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197171 Printed all double excitations greater than 0.033521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2256 % Double Excitation Contribution (+/-): 0.2608 % / 3.5136 % ||T1||/||T2|| : 5.0492 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 | 34 | | -0.680056 | | 3 2 | 1 1 | 19 | | 0.680056 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.080317 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.058720 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.080317 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.058720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196189 Printed all double excitations greater than 0.038855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3780 % Double Excitation Contribution (+/-): 7.7543 % / 90.8677 % ||T1||/||T2|| : 0.1182 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 | 34 | | -0.080981 | | 3 2 | 1 1 | 19 | | 0.080981 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | -0.207735 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.255256 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.877281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.023478 Printed all double excitations greater than 0.198617 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= 0.447222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207285 5.640503 2 0.221540 6.028422 3 0.451585 12.288266 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= 0.451585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207273 5.640173 2 0.221518 6.027823 3 0.451399 12.283180 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= 0.451399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207271 5.640141 2 0.221517 6.027797 3 0.451407 12.283399 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.640625986862716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3056 % Double Excitation Contribution (+/-): 0.2436 % / 2.4509 % ||T1||/||T2|| : 6.0094 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 | 34 | | 0.682422 | | 3 2 | 1 1 | 19 | | 0.682422 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.065641 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.051385 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.065641 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.051385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3604 % Double Excitation Contribution (+/-): 0.2588 % / 3.3807 % ||T1||/||T2|| : 5.1455 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 | 34 | | -0.680571 | | 3 2 | 1 1 | 19 | | 0.680571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.078349 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.056891 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.078349 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.056891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.038155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3434 % Double Excitation Contribution (+/-): 7.7595 % / 90.8971 % ||T1||/||T2|| : 0.1167 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 | 34 | | -0.079971 | | 3 2 | 1 1 | 19 | | 0.079971 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | -0.209049 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.255322 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.877542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.023181 Printed all double excitations greater than 0.198652 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= 0.221517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207461 5.645294 2 0.222313 6.049448 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= 0.222313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207464 5.645388 2 0.222316 6.049529 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.869716488924126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5094 % Double Excitation Contribution (+/-): 0.2409 % / 2.2496 % ||T1||/||T2|| : 6.2571 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 | 34 | | 0.683187 | | 3 2 | 1 1 | 19 | | 0.683187 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.061901 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.047922 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.061901 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.047922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197494 Printed all double excitations greater than 0.031563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6048 % Double Excitation Contribution (+/-): 0.2545 % / 3.1407 % ||T1||/||T2|| : 5.3342 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 | 34 | | -0.681491 | | 3 2 | 1 1 | 19 | | 0.681491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.074681 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.053548 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.074681 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.053548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196575 Printed all double excitations greater than 0.036852 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207468 5.645481 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.884564972744471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5189 % Double Excitation Contribution (+/-): 0.2408 % / 2.2403 % ||T1||/||T2|| : 6.2693 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 | 34 | | 0.683220 | | 3 2 | 1 1 | 19 | | 0.683220 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.061731 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.047749 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.061731 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.047749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197503 Printed all double excitations greater than 0.031503 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6673895173 Total MP2 energy: -113.0680222906 Total CC2 energy: -113.0947662489 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2576978 | 7.01231 | 56558.136 | 94.42 | | ^1A1 | 2 | 0.3339865 | 9.08823 | 73301.554 | 90.44 | | ^1A1 | 3 | 0.5152339 | 14.02023 | 113080.760 | 94.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1948473 | 5.30207 | 42764.047 | 98.51 | | ^3A1 | 2 | 0.2226562 | 6.05878 | 48867.384 | 98.25 | | ^3A1 | 3 | 0.4478666 | 12.18707 | 98295.355 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2450566 | 6.66833 | 53783.708 | 94.47 | | ^1B1 | 2 | 0.4532800 | 12.33438 | 99483.466 | 89.32 | | ^1B1 | 3 | 0.5125585 | 13.94743 | 112493.590 | 93.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1861405 | 5.06514 | 40853.127 | 98.86 | | ^3B1 | 2 | 0.3718767 | 10.11928 | 81617.504 | 97.34 | | ^3B1 | 3 | 0.4826125 | 13.13255 | 105921.202 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2450566 | 6.66833 | 53783.708 | 94.47 | | ^1B2 | 2 | 0.4532800 | 12.33438 | 99483.466 | 89.32 | | ^1B2 | 3 | 0.5125585 | 13.94743 | 112493.590 | 93.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1861405 | 5.06514 | 40853.127 | 98.86 | | ^3B2 | 2 | 0.3718767 | 10.11928 | 81617.504 | 97.34 | | ^3B2 | 3 | 0.4826125 | 13.13255 | 105921.202 | 98.28 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2463869 | 6.70453 | 54075.671 | 93.43 | | ^1A2 | 2 | 0.2576980 | 7.01232 | 56558.173 | 92.25 | | ^1A2 | 3 | 0.6391950 | 17.39338 | 140287.095 | 90.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2226551 | 6.05875 | 48867.141 | 98.25 | | ^3A2 | 2 | 0.2446231 | 6.65653 | 53688.566 | 97.85 | | ^3A2 | 3 | 0.6395016 | 17.40172 | 140354.368 | 96.92 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8370684160 2 ^1A1 -112.7607797894 3 ^1A1 -112.5795323928 1 ^3A1 -112.8999189111 2 ^3A1 -112.8721100612 3 ^3A1 -112.6468996534 1 ^1B1 -112.8497096440 2 ^1B1 -112.6414862237 3 ^1B1 -112.5822077361 1 ^3B1 -112.9086257029 2 ^3B1 -112.7228895330 3 ^3B1 -112.6121537399 1 ^1B2 -112.8497096440 2 ^1B2 -112.6414862237 3 ^1B2 -112.5822077361 1 ^3B2 -112.9086257029 2 ^3B2 -112.7228895330 3 ^3B2 -112.6121537399 1 ^1A2 -112.8483793600 2 ^1A2 -112.8370682479 3 ^1A2 -112.4555712086 1 ^3A2 -112.8721111681 2 ^3A2 -112.8501431417 3 ^3A2 -112.4552646878 Total SCF energy: -112.6673895173 Total RSTAR energy: -113.0947662489 Total CCSD energy: -113.0576046741 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2248774 | 6.11923 | 49354.894 | 92.70 | | ^1A1 | 2 | 0.3599495 | 9.79472 | 78999.779 | 91.97 | | ^1A1 | 3 | 0.5279326 | 14.36578 | 115867.809 | 91.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1675375 | 4.55893 | 36770.241 | 98.64 | | ^3A1 | 2 | 0.1969306 | 5.35875 | 43221.265 | 98.28 | | ^3A1 | 3 | 0.4462348 | 12.14267 | 97937.216 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2375855 | 6.46503 | 52143.987 | 94.48 | | ^1B1 | 2 | 0.4328683 | 11.77895 | 95003.608 | 72.13 | | ^1B1 | 3 | 0.4956412 | 13.48708 | 108780.671 | 91.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1750407 | 4.76310 | 38416.997 | 98.77 | | ^3B1 | 2 | 0.3653831 | 9.94258 | 80192.326 | 96.61 | | ^3B1 | 3 | 0.4586915 | 12.48163 | 100671.157 | 96.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2375855 | 6.46503 | 52143.987 | 94.48 | | ^1B2 | 2 | 0.4328683 | 11.77895 | 95003.608 | 72.13 | | ^1B2 | 3 | 0.4956412 | 13.48708 | 108780.671 | 91.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1750407 | 4.76310 | 38416.997 | 98.77 | | ^3B2 | 2 | 0.3653831 | 9.94258 | 80192.326 | 96.61 | | ^3B2 | 3 | 0.4586915 | 12.48163 | 100671.157 | 96.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2209789 | 6.01314 | 48499.253 | 92.51 | | ^1A2 | 2 | 0.2248775 | 6.11923 | 49354.896 | 89.73 | | ^1A2 | 3 | 0.5883544 | 16.00994 | 129128.869 | 2.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1969316 | 5.35878 | 43221.494 | 98.28 | | ^3A2 | 2 | 0.2143669 | 5.83322 | 47048.103 | 97.54 | | ^3A2 | 3 | 0.5445850 | 14.81891 | 119522.585 | 0.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8327272307 2 ^1A1 -112.6976551907 3 ^1A1 -112.5296720848 1 ^3A1 -112.8900671250 2 ^3A1 -112.8606741008 3 ^3A1 -112.6113698808 1 ^1B1 -112.8200191841 2 ^1B1 -112.6247363823 3 ^1B1 -112.5619634644 1 ^3B1 -112.8825639526 2 ^3B1 -112.6922215482 3 ^3B1 -112.5989131276 1 ^1B2 -112.8200191841 2 ^1B2 -112.6247363823 3 ^1B2 -112.5619634644 1 ^3B2 -112.8825639526 2 ^3B2 -112.6922215482 3 ^3B2 -112.5989131276 1 ^1A2 -112.8366258168 2 ^1A2 -112.8327272173 3 ^1A2 -112.4692502512 1 ^3A2 -112.8606730550 2 ^3A2 -112.8432377417 3 ^3A2 -112.5130197013 Total SCF energy: -112.6673895173 Total RSTAR energy: -113.0576046741 Total CC3 energy: -113.0920326002 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2320640 | 6.31478 | 50932.158 | 90.40 | | ^1A1 | 2 | 0.3556276 | 9.67712 | 78051.243 | 85.37 | | ^1A1 | 3 | 0.5091354 | 13.85428 | 111742.307 | 78.53 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1803159 | 4.90664 | 39574.761 | 98.11 | | ^3A1 | 2 | 0.2074760 | 5.64571 | 45535.719 | 97.52 | | ^3A1 | 3 | 0.4355147 | 11.85096 | 95584.437 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2376527 | 6.46686 | 52158.743 | 92.61 | | ^1B1 | 2 | 0.3982253 | 10.83626 | 87400.341 | 47.82 | | ^1B1 | 3 | 0.4915195 | 13.37493 | 107876.060 | 59.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1753477 | 4.77145 | 38484.380 | 98.26 | | ^3B1 | 2 | 0.3535417 | 9.62036 | 77593.440 | 89.49 | | ^3B1 | 3 | 0.4121133 | 11.21417 | 90448.419 | 31.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2376527 | 6.46686 | 52158.743 | 92.61 | | ^1B2 | 2 | 0.3982253 | 10.83626 | 87400.341 | 47.82 | | ^1B2 | 3 | 0.4915195 | 13.37493 | 107876.060 | 59.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1753477 | 4.77145 | 38484.380 | 98.26 | | ^3B2 | 2 | 0.3535417 | 9.62036 | 77593.440 | 89.49 | | ^3B2 | 3 | 0.4121133 | 11.21417 | 90448.419 | 31.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2281643 | 6.20867 | 50076.280 | 89.20 | | ^1A2 | 2 | 0.2320601 | 6.31468 | 50931.303 | 86.32 | | ^1A2 | 3 | 0.4974185 | 13.53545 | 109170.740 | 1.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2074676 | 5.64548 | 45533.881 | 97.52 | | ^3A2 | 2 | 0.2223161 | 6.04953 | 48792.746 | 96.60 | | ^3A2 | 3 | 0.4514066 | 12.28340 | 99072.299 | 1.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8599686094 2 ^1A1 -112.7364049678 3 ^1A1 -112.5828971843 1 ^3A1 -112.9117167186 2 ^3A1 -112.8845565965 3 ^3A1 -112.6565178553 1 ^1B1 -112.8543798784 2 ^1B1 -112.6938073427 3 ^1B1 -112.6005131003 1 ^3B1 -112.9166848610 2 ^3B1 -112.7384908714 3 ^3B1 -112.6799192743 1 ^1B2 -112.8543798784 2 ^1B2 -112.6938073427 3 ^1B2 -112.6005131003 1 ^3B2 -112.9166848610 2 ^3B2 -112.7384908714 3 ^3B2 -112.6799192743 1 ^1A2 -112.8638682791 2 ^1A2 -112.8599725071 3 ^1A2 -112.5946141044 1 ^3A2 -112.8845649727 2 ^3A2 -112.8697164889 3 ^3A2 -112.6406259869 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 16959.178 1752.183 Date and time (Linux) : Wed Oct 9 15:50:39 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 42 minutes 40 seconds Total wall time used in DALTON: 29 minutes 12 seconds Date and time (Linux) : Wed Oct 9 15:50:39 2019 Host name : nazare079.cluster