************************************************************************ *************** 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 14:41:45 2019 Host name : nazare072.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 1.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.81443362 Isotope 1 6 : 0.00000000 0.00000000 -1.08556638 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 -1.0855663788 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8144336212 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 : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.930962 0.000000 1.000000 0.000000 IC 6.930962 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 72916.15 MHz ( 2.432221 cm-1) @ Nuclear repulsion energy : 25.263157894737 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 0.00207070 0.00526319 0.01755610 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 0.62 seconds Total CPU time used in HERMIT: 0.66 seconds Total wall time used in HERMIT: 0.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.688874 -11.358512 -1.630637 -0.790807 -0.431393 -0.104678 Huckel EWMO eigenvalues for symmetry : 2 -0.743665 -0.279435 Huckel EWMO eigenvalues for symmetry : 3 -0.743665 -0.279435 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:41:45 2019 Host name : nazare072.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 -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 0.20 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.357136015 2.88D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.002472 @ MULPOP C 0.28; O -0.28; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.728528410 7.00D-01 -3.71D-01 5 1 1 0 Virial theorem: -V/T = 1.986325 @ MULPOP C -0.01; O 0.01; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.747100539 1.56D-01 -1.86D-02 5 1 1 0 Virial theorem: -V/T = 1.994326 @ MULPOP C -0.10; O 0.10; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -112.748693130 7.90D-02 -1.59D-03 5 1 1 0 Virial theorem: -V/T = 1.992917 @ MULPOP C -0.08; O 0.08; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.748968484 1.62D-02 -2.75D-04 5 1 1 0 Virial theorem: -V/T = 1.993649 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 6 -112.748985894 2.09D-03 -1.74D-05 5 1 1 0 Virial theorem: -V/T = 1.993557 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 7 -112.748986240 1.66D-04 -3.46D-07 5 1 1 0 Virial theorem: -V/T = 1.993568 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 8 -112.748986243 2.91D-05 -2.50D-09 5 1 1 0 Virial theorem: -V/T = 1.993569 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 9 -112.748986243 3.94D-06 -7.14D-11 5 1 1 0 Virial theorem: -V/T = 1.993569 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 10 -112.748986243 6.93D-07 -1.79D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.748986242637 6.93D-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 -20.65766500 -11.30461344 -1.60935138 -0.81494184 -0.53677378 0.26394624 0.33600983 0.64929396 0.82092606 0.92762925 1.07777883 1.25102452 1.70849358 1.80293788 2.30881214 2.76816820 2.98279201 3.20854506 3.27782578 3.47727467 4.02099783 5.24573258 5.71958726 6.12944282 6.75896070 2 B1 -0.69891023 0.18153082 0.43461889 0.78180039 1.10932314 1.87244692 2.24523324 2.92536272 3.30402539 3.40949666 3.87957566 4.39982627 5.53292555 6.94940923 7.22047959 7.74540012 3 B2 -0.69891023 0.18153082 0.43461889 0.78180039 1.10932314 1.87244692 2.24523324 2.92536272 3.30402539 3.40949666 3.87957566 4.39982627 5.53292555 6.94940923 7.22047959 7.74540012 4 A2 0.82092606 1.80293788 3.20854506 3.27782578 6.12944282 6.75896070 E(LUMO) : 0.18153082 au (symmetry 3) - E(HOMO) : -0.53677378 au (symmetry 1) ------------------------------------------ gap : 0.71830460 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.367 0.074 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.748986242637 @ Nuclear repulsion: 25.263157894737 @ Electronic energy: -138.012144137374 @ Final gradient norm: 0.000000693398 Date and time (Linux) : Wed Oct 9 14:41:45 2019 Host name : nazare072.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 0.0006 0.9982 -0.0399 0.0131 0.0109 -0.1182 -0.0019 2 C :s 0.0023 -0.0008 0.4311 -0.4521 0.6582 -0.2743 0.3376 3 C :s 0.0004 0.0060 -0.0055 -0.0056 -0.0131 0.3442 0.7928 4 C :s 0.0008 -0.0040 -0.1279 0.1659 0.2460 -3.6301 -2.5153 5 C :pz 0.0013 0.0124 0.4284 -0.2809 -0.7211 -0.1064 -0.2566 6 C :pz 0.0003 -0.0059 -0.0925 0.0508 0.0901 -0.4147 -0.3285 7 C :pz 0.0004 -0.0037 -0.1343 0.1187 0.1333 -1.7198 1.4633 8 C :dxx -0.0001 -0.0002 -0.0089 0.0047 0.0065 0.0416 0.1073 9 C :dyy -0.0001 -0.0002 -0.0089 0.0047 0.0065 0.0416 0.1073 10 C :dzz -0.0001 0.0019 0.0211 -0.0133 -0.0128 0.0365 0.0656 11 C :dxx 0.0000 0.0014 -0.0118 0.0005 0.0029 0.3170 0.6124 12 C :dyy 0.0000 0.0014 -0.0118 0.0005 0.0029 0.3170 0.6124 13 C :dzz 0.0001 0.0021 0.0139 -0.0107 -0.0133 0.1256 0.7041 14 C :fxxz 0.0001 0.0001 -0.0012 0.0018 -0.0006 0.0117 0.0230 15 C :fyyz 0.0001 0.0001 -0.0012 0.0018 -0.0006 0.0117 0.0230 16 C :fzzz -0.0001 0.0006 0.0055 -0.0026 -0.0034 -0.0090 0.0253 17 O :s 0.9952 -0.0026 -0.0282 0.0140 0.0060 0.0224 0.0205 18 O :s -0.0147 -0.0038 0.7588 0.4984 -0.0983 0.3437 -0.0273 19 O :s 0.0068 0.0004 -0.0098 0.0094 0.0029 -0.2060 0.0733 20 O :s -0.0038 -0.0004 -0.1407 0.1225 -0.0278 3.4465 -1.4810 21 O :pz -0.0051 -0.0040 -0.3237 0.8286 0.2980 0.0773 0.1132 22 O :pz 0.0045 0.0062 0.0966 -0.0911 -0.0501 -0.1137 -0.1487 23 O :pz 0.0027 0.0020 0.1021 -0.0976 -0.0197 -0.5795 0.3061 24 O :dxx 0.0010 0.0002 -0.0017 0.0038 0.0015 -0.0217 0.0067 25 O :dyy 0.0010 0.0002 -0.0017 0.0038 0.0015 -0.0217 0.0067 26 O :dzz 0.0015 0.0005 0.0089 -0.0068 -0.0038 -0.0189 0.0011 27 O :dxx 0.0026 0.0001 -0.0085 0.0133 0.0080 -0.1836 0.0499 28 O :dyy 0.0026 0.0001 -0.0085 0.0133 0.0080 -0.1836 0.0499 29 O :dzz 0.0021 -0.0012 0.0006 0.0014 0.0011 -0.1194 0.1041 Orbital 8 9 10 11 12 13 14 1 C :s -0.2918 -0.0000 -0.1185 0.2626 0.4147 -0.0444 0.0000 2 C :s -1.1824 -0.0000 -0.3507 1.0388 2.4965 -0.6046 0.0000 3 C :s -0.6542 0.0000 0.4470 0.6435 -1.9181 0.4409 0.0000 4 C :s 1.3240 -0.0000 -2.1328 2.1709 2.2005 0.0707 0.0000 5 C :pz -0.0116 0.0000 0.1656 0.1532 -0.2934 -1.7596 -0.0000 6 C :pz -1.0826 -0.0000 0.6245 0.9414 -1.1201 1.5116 0.0000 7 C :pz 0.2721 -0.0000 -1.4600 1.8112 -0.5157 0.1419 0.0000 8 C :dxx -0.0483 -0.0149 0.0625 0.0472 -0.2321 -0.0209 0.0194 9 C :dyy -0.0483 0.0149 0.0625 0.0472 -0.2321 -0.0209 -0.0194 10 C :dzz -0.0730 -0.0000 0.0336 0.1390 -0.2669 0.2259 0.0000 11 C :dxx -0.4037 0.4917 0.6512 0.4985 -1.4019 0.4911 -0.2465 12 C :dyy -0.4037 -0.4917 0.6512 0.4985 -1.4019 0.4911 0.2465 13 C :dzz -0.5168 -0.0000 -0.4668 0.4001 -1.9627 -0.6218 0.0000 14 C :fxxz 0.0446 0.0132 -0.0413 -0.0678 0.0202 -0.1539 0.0458 15 C :fyyz 0.0446 -0.0132 -0.0413 -0.0678 0.0202 -0.1539 -0.0458 16 C :fzzz 0.0660 0.0000 -0.1109 -0.0123 -0.0061 -0.1424 -0.0000 17 O :s -0.0400 -0.0000 0.0703 0.1780 0.0760 0.1860 0.0000 18 O :s 0.0490 0.0000 -0.0851 0.9267 0.2217 0.9542 0.0000 19 O :s 0.2346 0.0000 -0.0549 1.2774 0.0908 0.6127 -0.0000 20 O :s 0.5886 0.0000 2.2581 -10.9543 2.6770 -2.2680 -0.0000 21 O :pz 0.1999 -0.0000 0.3878 0.2559 0.1848 -0.4820 0.0000 22 O :pz 0.7177 -0.0000 -0.3795 -0.2131 -0.3906 -0.8533 0.0000 23 O :pz -2.3738 -0.0000 0.2885 2.3150 -1.2588 1.4883 0.0000 24 O :dxx 0.0345 0.0068 -0.0140 0.1062 -0.0016 0.0546 -0.0053 25 O :dyy 0.0345 -0.0068 -0.0140 0.1062 -0.0016 0.0546 0.0053 26 O :dzz 0.0106 -0.0000 -0.0025 0.1071 0.0195 0.0243 -0.0000 27 O :dxx 0.1709 0.0365 -0.0656 0.9757 0.0551 0.6037 0.5151 28 O :dyy 0.1709 -0.0365 -0.0656 0.9757 0.0551 0.6037 -0.5151 29 O :dzz 0.2514 -0.0000 -0.0564 1.0291 0.1733 0.0415 0.0000 30 O :fxxz -0.0424 0.0017 -0.0003 0.0156 0.0247 0.0217 -0.0013 31 O :fyyz -0.0424 -0.0017 -0.0003 0.0156 0.0247 0.0217 0.0013 32 O :fzzz -0.0637 -0.0000 0.0225 0.0377 0.0082 0.0841 -0.0000 Orbital 15 1 C :s -0.5361 2 C :s -2.2714 3 C :s -1.9460 4 C :s 0.6066 5 C :pz 1.3194 6 C :pz -6.1155 7 C :pz -1.0580 8 C :dxx -0.2181 9 C :dyy -0.2181 10 C :dzz -0.2599 11 C :dxx -0.6352 12 C :dyy -0.6352 13 C :dzz -1.6806 14 C :fxxz 0.1741 15 C :fyyz 0.1741 16 C :fzzz 0.2282 17 O :s 0.0126 18 O :s -0.0934 19 O :s 0.2675 20 O :s 6.3256 21 O :pz -1.1679 22 O :pz 0.4466 23 O :pz -2.6938 24 O :dxx 0.0209 25 O :dyy 0.0209 26 O :dzz 0.0335 27 O :dxx 0.0212 28 O :dyy 0.0212 29 O :dzz 0.9339 30 O :fxxz -0.0553 31 O :fyyz -0.0553 32 O :fzzz -0.1536 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.4991 -0.6047 0.2788 0.3257 0.2535 -4.5012 -0.9073 2 C :px -0.0564 0.2534 1.6608 -0.2733 0.1238 7.2881 -0.1284 3 C :px -0.1040 -0.8405 -1.1822 -1.2127 0.4018 0.6917 -0.2648 4 C :dxz 0.0347 0.0198 0.0198 -0.0354 0.0144 0.0076 0.0681 5 C :dxz 0.0398 -0.0301 -0.0103 -0.6097 1.5806 0.4425 -1.3228 6 C :fxxx -0.0001 -0.0229 -0.1100 0.0175 0.0042 -0.4946 -0.0444 7 C :fxyy -0.0001 -0.0229 -0.1100 0.0175 0.0042 -0.4946 -0.0444 8 C :fxzz 0.0087 -0.0247 -0.1067 -0.0642 0.1019 -0.4511 -0.2312 9 O :px 0.8006 0.5229 -0.1199 -0.3303 -0.0745 -0.0502 0.2704 10 O :px -0.0155 -0.1105 0.0864 -1.0034 -1.1000 -0.2364 0.0178 11 O :px -0.0433 0.4553 -0.2631 2.2610 -0.6982 -0.4026 1.3559 12 O :dxz -0.0150 0.0073 -0.0197 0.0247 -0.0291 -0.0033 -0.0000 13 O :dxz -0.0307 -0.0100 -0.0233 -0.1966 0.1768 0.2959 -1.6193 14 O :fxxx 0.0005 0.0097 -0.0080 0.0712 0.0642 0.0131 0.0204 15 O :fxyy 0.0005 0.0097 -0.0080 0.0712 0.0642 0.0131 0.0204 16 O :fxzz 0.0060 0.0107 -0.0085 0.0921 0.0406 -0.0434 0.0687 Orbital 8 9 10 11 1 C :px -0.0000 0.0458 0.0515 -1.0956 2 C :px 0.0000 -0.3895 -1.0037 6.6694 3 C :px 0.0000 0.2182 -0.2855 -0.4531 4 C :dxz 0.0000 -0.7898 -0.1768 -0.1334 5 C :dxz 0.0000 1.0080 -0.3155 0.1297 6 C :fxxx -0.2024 0.0140 0.2480 -0.9502 7 C :fxyy 0.6073 0.0140 0.2480 -0.9502 8 C :fxzz -0.0000 0.6136 -0.4203 -0.9334 9 O :px -0.0000 1.4190 3.1717 0.9882 10 O :px 0.0000 -2.6812 -4.4217 -1.4241 11 O :px -0.0000 -0.6139 0.0048 -0.2067 12 O :dxz 0.0000 0.0466 0.0229 0.0234 13 O :dxz 0.0000 0.1316 -0.3687 -0.1290 14 O :fxxx -0.0106 0.1665 0.3248 0.0954 15 O :fxyy 0.0319 0.1665 0.3248 0.0954 16 O :fxzz 0.0000 0.0533 0.4467 0.0912 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.4991 -0.6047 0.2788 0.3257 0.2535 -4.5012 -0.9073 2 C :py -0.0564 0.2534 1.6608 -0.2733 0.1238 7.2881 -0.1284 3 C :py -0.1040 -0.8405 -1.1822 -1.2127 0.4018 0.6917 -0.2648 4 C :dyz 0.0347 0.0198 0.0198 -0.0354 0.0144 0.0076 0.0681 5 C :dyz 0.0398 -0.0301 -0.0103 -0.6097 1.5806 0.4425 -1.3228 6 C :fxxy -0.0001 -0.0229 -0.1100 0.0175 0.0042 -0.4946 -0.0444 7 C :fyyy -0.0001 -0.0229 -0.1100 0.0175 0.0042 -0.4946 -0.0444 8 C :fyzz 0.0087 -0.0247 -0.1067 -0.0642 0.1019 -0.4511 -0.2312 9 O :py 0.8006 0.5229 -0.1199 -0.3303 -0.0745 -0.0502 0.2704 10 O :py -0.0155 -0.1105 0.0864 -1.0034 -1.1000 -0.2364 0.0178 11 O :py -0.0433 0.4553 -0.2631 2.2610 -0.6982 -0.4026 1.3559 12 O :dyz -0.0150 0.0073 -0.0197 0.0247 -0.0291 -0.0033 -0.0000 13 O :dyz -0.0307 -0.0100 -0.0233 -0.1966 0.1768 0.2959 -1.6193 14 O :fxxy 0.0005 0.0097 -0.0080 0.0712 0.0642 0.0131 0.0204 15 O :fyyy 0.0005 0.0097 -0.0080 0.0712 0.0642 0.0131 0.0204 16 O :fyzz 0.0060 0.0107 -0.0085 0.0921 0.0406 -0.0434 0.0687 Orbital 8 9 10 11 1 C :py -0.0000 0.0458 0.0515 -1.0956 2 C :py 0.0000 -0.3895 -1.0037 6.6694 3 C :py 0.0000 0.2182 -0.2855 -0.4531 4 C :dyz 0.0000 -0.7898 -0.1768 -0.1334 5 C :dyz -0.0000 1.0080 -0.3155 0.1297 6 C :fxxy 0.6073 0.0140 0.2480 -0.9502 7 C :fyyy -0.2024 0.0140 0.2480 -0.9502 8 C :fyzz -0.0000 0.6136 -0.4203 -0.9334 9 O :py -0.0000 1.4190 3.1717 0.9882 10 O :py 0.0000 -2.6812 -4.4217 -1.4241 11 O :py -0.0000 -0.6139 0.0048 -0.2067 12 O :dyz 0.0000 0.0466 0.0229 0.0234 13 O :dyz 0.0000 0.1316 -0.3687 -0.1290 14 O :fxxy 0.0319 0.1665 0.3248 0.0954 15 O :fyyy -0.0106 0.1665 0.3248 0.0954 16 O :fyzz 0.0000 0.0533 0.4467 0.0912 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0299 0.0387 -0.9434 0.6721 0.3024 -0.0659 2 C :dxy 0.9835 -0.4929 0.3526 -0.5254 0.0598 -0.1954 3 C :fxyz 0.0265 0.0915 -0.6035 -0.9299 0.5154 -0.2384 4 O :dxy 0.0136 -0.0106 -0.0317 -0.0049 -0.3342 -1.1304 5 O :dxy 0.0731 1.0303 0.3966 0.5162 -0.1372 0.7629 6 O :fxyz 0.0034 -0.0027 0.0915 -0.0261 1.0640 -0.3780 Total CPU time used in SIRIUS : 0.41 seconds Total wall time used in SIRIUS : 0.08 seconds Date and time (Linux) : Wed Oct 9 14:41:45 2019 Host name : nazare072.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -113.1183730072395264 Iter. 1: Coupled cluster CC2 energy : -113.1181572556627088 Iter. 2: Coupled cluster CC2 energy : -113.1222492771274659 Iter. 3: Coupled cluster CC2 energy : -113.1231787470981658 Iter. 4: Coupled cluster CC2 energy : -113.1230500823048430 Iter. 5: Coupled cluster CC2 energy : -113.1230386276208435 Iter. 6: Coupled cluster CC2 energy : -113.1230431222384141 Iter. 7: Coupled cluster CC2 energy : -113.1230431801146210 Iter. 8: Coupled cluster CC2 energy : -113.1230430654421184 Iter. 9: Coupled cluster CC2 energy : -113.1230430677845362 CC2 energy converged to within 0.10D-07 is -113.123043067785 Final 2-norm of the CC vector function: 7.63645180D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7489862426 Total MP2 energy: -113.1183730072 Total CC2 energy: -113.1230430678 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4930772790 13.4173152835 2 0.5078331184 13.8188420993 3 0.5783978367 15.7390057599 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.629965788803972 @@ 1 2 -112.615209949383740 @@ 1 3 -112.544645231112341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1302 % Double Excitation Contribution : 2.8698 % ||T1||/||T2|| : 5.8177 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 | 136 | | -0.662084 | | 2 2 | 2 1 | 137 | | 0.200480 | | 3 3 | 1 1 | 151 | | 0.662084 | | 3 3 | 2 1 | 152 | | -0.200481 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.051287 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.051285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197109 Printed all double excitations greater than 0.033881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1566 % Double Excitation Contribution : 3.8434 % ||T1||/||T2|| : 5.0018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.952457 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.059101 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.064417 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.052788 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.061982 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.052788 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.061982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196119 Printed all double excitations greater than 0.039209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1109 % Double Excitation Contribution : 2.8891 % ||T1||/||T2|| : 5.7977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.907285 | | 2 2 | 1 1 | 136 | | 0.217928 | | 3 3 | 1 1 | 151 | | 0.217925 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.073830 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.042103 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.042104 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.037934 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.037935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197090 Printed all double excitations greater than 0.033994 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4190666303 11.4033830858 2 0.4524894154 12.3128633333 3 0.4785085355 13.0208796061 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.703976437515180 @@ 1 2 -112.670553652386744 @@ 1 3 -112.644534532326304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2507 % Double Excitation Contribution (+/-): 0.3276 % / 0.4217 % ||T1||/||T2|| : 11.5091 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 | 136 | | 0.648967 | | 2 2 | 2 1 | 137 | | -0.228373 | | 3 3 | 1 1 | 151 | | 0.648986 | | 3 3 | 2 1 | 152 | | -0.228383 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.033014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1588 % Double Excitation Contribution (+/-): 0.1967 % / 0.6446 % ||T1||/||T2|| : 10.8570 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 | 136 | | -0.658562 | | 2 2 | 2 1 | 137 | | 0.217992 | | 3 3 | 1 1 | 151 | | 0.658541 | | 3 3 | 2 1 | 152 | | -0.217981 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.039428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0025 % Double Excitation Contribution (+/-): 0.2838 % / 0.7137 % ||T1||/||T2|| : 9.9625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.949697 | | 1 1 | 2 5 | 110 | | 0.243891 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.026231 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.022876 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.023053 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028111 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.023053 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019975 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3697198837 10.0605898060 2 0.5670003186 15.4288635154 3 0.6119716953 16.6525969261 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.753323184064769 @@ 2 2 -112.556042749226975 @@ 2 3 -112.511071372495124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4797 % Double Excitation Contribution : 3.5203 % ||T1||/||T2|| : 5.2352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.936569 | | 2 1 | 2 5 | 62 | | -0.207785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.043578 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.043089 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.043656 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049224 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.058299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.037525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1640 % Double Excitation Contribution : 5.8360 % ||T1||/||T2|| : 4.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.904384 | | 2 1 | 2 4 | 47 | | 0.227659 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.100326 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.084546 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.058566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.194076 Printed all double excitations greater than 0.048315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8717 % Double Excitation Contribution : 3.1283 % ||T1||/||T2|| : 5.5648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.943434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.043486 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076414 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.043160 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.040518 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.038502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035374 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2778105106 7.5596085409 2 0.5159995682 14.0410625023 3 0.5876520742 15.9908263725 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.845232557205080 @@ 2 2 -112.607043499590674 @@ 2 3 -112.535390993596323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3733 % Double Excitation Contribution (+/-): 0.1598 % / 0.4669 % ||T1||/||T2|| : 12.5922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934068 | | 2 1 | 2 5 | 62 | | -0.319927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.016825 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.021381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3736 % Double Excitation Contribution (+/-): 0.4802 % / 1.1462 % ||T1||/||T2|| : 7.7773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.930985 | | 2 1 | 2 4 | 47 | | 0.299945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.037776 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.035793 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.043808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1651 % Double Excitation Contribution (+/-): 0.2159 % / 0.6190 % ||T1||/||T2|| : 10.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.312448 | | 2 1 | 2 5 | 62 | | 0.920648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.020359 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.023010 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (+) 10037 | 0.020734 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.025435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018275 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3697198837 10.0605898060 2 0.5670003186 15.4288635154 3 0.6119716953 16.6525969261 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.753323184064769 @@ 3 2 -112.556042749226989 @@ 3 3 -112.511071372495124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4797 % Double Excitation Contribution : 3.5203 % ||T1||/||T2|| : 5.2352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.936569 | | 3 1 | 2 5 | 62 | | -0.207785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.043578 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.043089 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.058299 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049224 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.043656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.037525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1640 % Double Excitation Contribution : 5.8360 % ||T1||/||T2|| : 4.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.904384 | | 3 1 | 2 4 | 47 | | 0.227659 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.084546 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.100326 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.058566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.194076 Printed all double excitations greater than 0.048315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8717 % Double Excitation Contribution : 3.1283 % ||T1||/||T2|| : 5.5648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.943434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.043486 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076414 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.043160 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.040518 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.038502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035374 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2778105106 7.5596085409 2 0.5159995682 14.0410625023 3 0.5876520742 15.9908263725 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.845232557205080 @@ 3 2 -112.607043499590674 @@ 3 3 -112.535390993596323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3733 % Double Excitation Contribution (+/-): 0.1598 % / 0.4669 % ||T1||/||T2|| : 12.5922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934068 | | 3 1 | 2 5 | 62 | | -0.319927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.016825 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.021381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3736 % Double Excitation Contribution (+/-): 0.4802 % / 1.1462 % ||T1||/||T2|| : 7.7773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.930985 | | 3 1 | 2 4 | 47 | | 0.299945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.043808 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.037776 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.035793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1651 % Double Excitation Contribution (+/-): 0.2159 % / 0.6190 % ||T1||/||T2|| : 10.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.312448 | | 3 1 | 2 5 | 62 | | 0.920648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (+) 10052 | 0.020734 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.025435 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.020359 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.023010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018275 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4819201230 13.1137136259 2 0.4930775195 13.4173218272 3 0.7715037814 20.9936858162 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.641122944769180 @@ 4 2 -112.629965548328784 @@ 4 3 -112.351539286345798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9498 % Double Excitation Contribution : 3.0502 % ||T1||/||T2|| : 5.6378 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 | 46 | | -0.657813 | | 2 3 | 2 1 | 47 | | 0.206902 | | 3 2 | 1 1 | 31 | | 0.657841 | | 3 2 | 2 1 | 32 | | -0.206910 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.045460 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.045459 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.045459 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.045460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196926 Printed all double excitations greater than 0.034930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4387 % Double Excitation Contribution : 3.5613 % ||T1||/||T2|| : 5.2038 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 | 46 | | 0.659726 | | 2 3 | 2 1 | 47 | | -0.199770 | | 3 2 | 1 1 | 31 | | 0.659719 | | 3 2 | 2 1 | 32 | | -0.199767 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.048460 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.048460 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.053752 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.053752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196406 Printed all double excitations greater than 0.037743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3679 % Double Excitation Contribution : 4.6321 % ||T1||/||T2|| : 4.5374 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 | 47 | | 0.660061 | | 3 2 | 2 1 | 32 | | 0.660101 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.062328 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.062331 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.058915 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.058912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043045 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4524894263 12.3128636289 2 0.4809701249 13.0878628620 3 0.7650073399 20.8169086503 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.670553641524506 @@ 4 2 -112.642072942891915 @@ 4 3 -112.358035727853434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1588 % Double Excitation Contribution (+/-): 0.1967 % / 0.6446 % ||T1||/||T2|| : 10.8571 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 | 46 | | 0.658558 | | 2 3 | 2 1 | 47 | | -0.217988 | | 3 2 | 1 1 | 31 | | 0.658544 | | 3 2 | 2 1 | 32 | | -0.217987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.018401 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.018402 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.021024 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.021023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9433 % Double Excitation Contribution (+/-): 0.2285 % / 0.8282 % ||T1||/||T2|| : 9.6764 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 | 46 | | 0.664764 | | 2 3 | 2 1 | 47 | | -0.208023 | | 3 2 | 1 1 | 31 | | -0.664755 | | 3 2 | 2 1 | 32 | | 0.208021 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.025607 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.025607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6077 % Double Excitation Contribution (+/-): 0.3446 % / 1.0477 % ||T1||/||T2|| : 8.4158 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 | 46 | | 0.213031 | | 2 3 | 2 1 | 47 | | 0.666265 | | 3 2 | 1 1 | 31 | | 0.213084 | | 3 2 | 2 1 | 32 | | 0.666436 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.029634 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.029643 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.027887 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.027877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023599 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.1230430677845362 Iter. 1: Coupled cluster CCSD energy : -113.1183136057275362 Iter. 2: Coupled cluster CCSD energy : -113.1250938358345195 Iter. 3: Coupled cluster CCSD energy : -113.1259430245745534 Iter. 4: Coupled cluster CCSD energy : -113.1259353972196209 Iter. 5: Coupled cluster CCSD energy : -113.1259592156848015 Iter. 6: Coupled cluster CCSD energy : -113.1259533317334842 Iter. 7: Coupled cluster CCSD energy : -113.1259522939181892 Iter. 8: Coupled cluster CCSD energy : -113.1259519862154406 Iter. 9: Coupled cluster CCSD energy : -113.1259518343858730 Iter. 10: Coupled cluster CCSD energy : -113.1259518080154578 Iter. 11: Coupled cluster CCSD energy : -113.1259517913884309 Iter. 12: Coupled cluster CCSD energy : -113.1259517910471430 CCSD energy converged to within 0.10D-07 is -113.125951791047 Final 2-norm of the CC vector function: 5.25619792D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7489862426 Total RSTAR energy: -113.1230430678 Total CCSD energy: -113.1259517910 +--------------------------------------------+ ! 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: 27462 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 0.4792132257 13.0400552031 2 0.5063941698 13.7796863166 3 0.5737688474 15.6130445552 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.646738565342829 @@ 1 2 -112.619557621230499 @@ 1 3 -112.552182943612650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9808 % Double Excitation Contribution : 5.0192 % ||T1||/||T2|| : 4.3501 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 | 136 | | -0.651258 | | 2 2 | 2 1 | 137 | | 0.208059 | | 3 3 | 1 1 | 151 | | 0.651258 | | 3 3 | 2 1 | 152 | | -0.208059 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.064819 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.045038 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.064819 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.045038 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.050173 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.050174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194916 Printed all double excitations greater than 0.044807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2508 % Double Excitation Contribution : 5.7492 % ||T1||/||T2|| : 4.0489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.943410 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.063533 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.075862 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.051061 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.064797 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.076556 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.064797 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.076556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.194166 Printed all double excitations greater than 0.047955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9417 % Double Excitation Contribution : 5.0583 % ||T1||/||T2|| : 4.3324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.904739 | | 2 2 | 1 1 | 136 | | 0.195573 | | 3 3 | 1 1 | 151 | | 0.195573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.096336 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.047402 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.047402 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.068845 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.068845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.194876 Printed all double excitations greater than 0.044981 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.4089566655 11.1282769497 2 0.4438838615 12.0786943001 3 0.4780578502 13.0086158357 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.716995125563741 @@ 1 2 -112.682067929539471 @@ 1 3 -112.647893940871114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1009 % Double Excitation Contribution (+/-): 0.3452 % / 0.5539 % ||T1||/||T2|| : 10.4987 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 | 136 | | 0.647207 | | 2 2 | 2 1 | 137 | | -0.230815 | | 3 3 | 1 1 | 151 | | 0.647207 | | 3 3 | 2 1 | 152 | | -0.230815 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.033975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9622 % Double Excitation Contribution (+/-): 0.1620 % / 0.8758 % ||T1||/||T2|| : 9.7652 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 | 136 | | -0.656005 | | 2 2 | 2 1 | 137 | | 0.221937 | | 3 3 | 1 1 | 151 | | 0.656005 | | 3 3 | 2 1 | 152 | | -0.221937 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.044552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6214 % Double Excitation Contribution (+/-): 0.2497 % / 1.1289 % ||T1||/||T2|| : 8.4580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.952341 | | 1 1 | 2 5 | 110 | | 0.226860 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.030637 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.027196 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.030520 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.035869 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.030520 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.035869 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | 0.023992 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | 0.023992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023483 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.3666465030 9.9769588620 2 0.5670985355 15.4315361355 3 0.6100258441 16.5996476215 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.759305288059295 @@ 2 2 -112.558853255507785 @@ 2 3 -112.515925946959840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6805 % Double Excitation Contribution : 5.3195 % ||T1||/||T2|| : 4.2189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.930088 | | 2 1 | 2 5 | 62 | | -0.206313 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.047272 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.052433 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.053863 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.062214 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.090811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.194608 Printed all double excitations greater than 0.046128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8294 % Double Excitation Contribution : 8.1706 % ||T1||/||T2|| : 3.3525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.884042 | | 2 1 | 2 4 | 47 | | 0.236455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.101367 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.073495 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.060973 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.110940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.191655 Printed all double excitations greater than 0.057169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0733 % Double Excitation Contribution : 4.9267 % ||T1||/||T2|| : 4.3929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.206457 | | 2 1 | 2 5 | 62 | | 0.927704 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.115083 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.052842 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.057023 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.048849 | | 2 1 1 1 | 4 14 5 4 | 64 95 | 10216 | -0.045316 | | 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | 0.047536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044392 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.2768585030 7.5337030969 2 0.5176739748 14.0866254241 3 0.5843003457 15.8996212016 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.849093288048749 @@ 2 2 -112.608277816234562 @@ 2 3 -112.541651445320895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1191 % Double Excitation Contribution (+/-): 0.1449 % / 0.7360 % ||T1||/||T2|| : 10.6076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.931985 | | 2 1 | 2 5 | 62 | | -0.321864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.021457 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022359 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.030224 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.019036 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.021000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3071 % Double Excitation Contribution (+/-): 0.3407 % / 1.3522 % ||T1||/||T2|| : 7.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.926187 | | 2 1 | 2 4 | 47 | | 0.308432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.035507 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.028694 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6549 % Double Excitation Contribution (+/-): 0.2019 % / 1.1432 % ||T1||/||T2|| : 8.5641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.313208 | | 2 1 | 2 5 | 62 | | 0.924190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.024568 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.027891 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032805 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.025217 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.047512 | | 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | 0.023693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023196 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.3666465030 9.9769588620 2 0.5670985355 15.4315361355 3 0.6100258441 16.5996476215 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.759305288059295 @@ 3 2 -112.558853255507785 @@ 3 3 -112.515925946959825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6805 % Double Excitation Contribution : 5.3195 % ||T1||/||T2|| : 4.2189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.930088 | | 3 1 | 2 5 | 62 | | -0.206313 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.047272 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.052433 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.090811 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.062214 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.053863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.194608 Printed all double excitations greater than 0.046128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8294 % Double Excitation Contribution : 8.1706 % ||T1||/||T2|| : 3.3525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.884042 | | 3 1 | 2 4 | 47 | | 0.236455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.073495 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.101367 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.110940 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.060973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.191655 Printed all double excitations greater than 0.057169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0733 % Double Excitation Contribution : 4.9267 % ||T1||/||T2|| : 4.3929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.206457 | | 3 1 | 2 5 | 62 | | 0.927704 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.115083 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.052842 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.057023 | | 3 1 1 1 | 4 14 4 4 | 49 95 | 10201 | -0.045316 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.048849 | | 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | 0.047536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044392 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.2768585030 7.5337030969 2 0.5176739748 14.0866254241 3 0.5843003457 15.8996212016 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.849093288048749 @@ 3 2 -112.608277816234562 @@ 3 3 -112.541651445320880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1191 % Double Excitation Contribution (+/-): 0.1449 % / 0.7360 % ||T1||/||T2|| : 10.6076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.931985 | | 3 1 | 2 5 | 62 | | -0.321864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.021457 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022359 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.019036 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.030224 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.021000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3071 % Double Excitation Contribution (+/-): 0.3407 % / 1.3522 % ||T1||/||T2|| : 7.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.926187 | | 3 1 | 2 4 | 47 | | 0.308432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042501 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.035507 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.028694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6549 % Double Excitation Contribution (+/-): 0.2019 % / 1.1432 % ||T1||/||T2|| : 8.5641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.313208 | | 3 1 | 2 5 | 62 | | 0.924190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.047512 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.027891 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032805 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.025217 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.024568 | | 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | 0.023693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023196 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.4738676944 12.8945958971 2 0.4792126323 13.0400390564 3 0.7639942067 20.7893398932 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.652084096644685 @@ 4 2 -112.646739158723420 @@ 4 3 -112.361957584328991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8233 % Double Excitation Contribution : 4.1767 % ||T1||/||T2|| : 4.7898 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 | 46 | | -0.651556 | | 2 3 | 2 1 | 47 | | 0.212203 | | 3 2 | 1 1 | 31 | | 0.651555 | | 3 2 | 2 1 | 32 | | -0.212203 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.053916 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.053916 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.053916 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.053916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195779 Printed all double excitations greater than 0.040874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5716 % Double Excitation Contribution : 6.4284 % ||T1||/||T2|| : 3.8152 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 | 46 | | 0.646410 | | 2 3 | 2 1 | 47 | | -0.206508 | | 3 2 | 1 1 | 31 | | 0.646410 | | 3 2 | 2 1 | 32 | | -0.206508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.099612 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.059874 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.059874 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068809 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.068809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193465 Printed all double excitations greater than 0.050709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2286 % Double Excitation Contribution : 6.7714 % ||T1||/||T2|| : 3.7105 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 | 46 | | 0.206888 | | 2 3 | 2 1 | 47 | | 0.647802 | | 3 2 | 1 1 | 31 | | 0.206889 | | 3 2 | 2 1 | 32 | | 0.647807 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.053721 | | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.067131 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.067132 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.058073 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.058072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.193110 Printed all double excitations greater than 0.052044 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.4438839159 12.0786957802 2 0.4673342885 12.7168128780 3 0.7575194911 20.6131539198 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.682067875146458 @@ 4 2 -112.658617502578863 @@ 4 3 -112.368432299911987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9622 % Double Excitation Contribution (+/-): 0.1620 % / 0.8758 % ||T1||/||T2|| : 9.7651 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 | 46 | | 0.656002 | | 2 3 | 2 1 | 47 | | -0.221944 | | 3 2 | 1 1 | 31 | | 0.656002 | | 3 2 | 2 1 | 32 | | -0.221944 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.025546 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.025546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2760 % Double Excitation Contribution (+/-): 0.1834 % / 1.5406 % ||T1||/||T2|| : 7.5501 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 | 46 | | 0.659841 | | 2 3 | 2 1 | 47 | | -0.214027 | | 3 2 | 1 1 | 31 | | -0.659840 | | 3 2 | 2 1 | 32 | | 0.214026 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.051345 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.033013 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198268 Printed all double excitations greater than 0.026261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0558 % Double Excitation Contribution (+/-): 0.2515 % / 1.6927 % ||T1||/||T2|| : 7.1018 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 | 46 | | 0.218134 | | 2 3 | 2 1 | 47 | | 0.662268 | | 3 2 | 1 1 | 31 | | 0.218169 | | 3 2 | 2 1 | 32 | | 0.662385 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.032488 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.032487 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.029142 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.032284 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.032290 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.029137 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.029539 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.029534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027887 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.1259517910471430 Iter. 1: Coupled cluster CC3 energy : -113.1409329247605200 Iter. 2: Coupled cluster CC3 energy : -113.1403711815183897 Iter. 3: Coupled cluster CC3 energy : -113.1407973328007870 Iter. 4: Coupled cluster CC3 energy : -113.1408965950497247 Iter. 5: Coupled cluster CC3 energy : -113.1408855281958665 Iter. 6: Coupled cluster CC3 energy : -113.1408874846361243 Iter. 7: Coupled cluster CC3 energy : -113.1408878585287709 Iter. 8: Coupled cluster CC3 energy : -113.1408878573936647 CC3 energy converged to within 0.10D-07 is -113.140887857394 Final 2-norm of the CC vector function: 2.26832596D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7489862426 Total RSTAR energy: -113.1259517910 Total CC3 energy: -113.1408878574 +--------------------------------------------+ ! 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: 27462 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= 0.573769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4769954264 12.9797058132 2 0.4998432122 13.6014256922 3 0.5688413764 15.4789612478 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.663892431030362 @@ 1 2 -112.641044645183513 @@ 1 3 -112.572046480992555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7986 % Double Excitation Contribution : 6.2014 % ||T1||/||T2|| : 3.8891 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 | 136 | | -0.647795 | | 2 2 | 2 1 | 137 | | 0.204096 | | 3 3 | 1 1 | 151 | | 0.647795 | | 3 3 | 2 1 | 152 | | -0.204096 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.072992 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.072992 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.063628 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.051015 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.063628 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.051015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193699 Printed all double excitations greater than 0.049805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8569 % Double Excitation Contribution : 7.1431 % ||T1||/||T2|| : 3.6055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.939151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.073727 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.082060 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.053565 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.074125 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.087289 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.074125 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.087289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.192725 Printed all double excitations greater than 0.053453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7315 % Double Excitation Contribution : 6.2685 % ||T1||/||T2|| : 3.8669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.907472 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.102485 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.054836 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.054836 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.081178 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.081178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9237 Printed all single excitations greater than 0.193630 Printed all double excitations greater than 0.050074 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= 0.568841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477006 12.979987 2 0.499857 13.601805 3 0.568852 15.479252 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.572035787489980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8000 % Double Excitation Contribution : 6.2000 % ||T1||/||T2|| : 3.8896 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 | 136 | | -0.647800 | | 2 2 | 2 1 | 137 | | 0.204100 | | 3 3 | 1 1 | 151 | | 0.647800 | | 3 3 | 2 1 | 152 | | -0.204100 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.072981 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.072981 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.063617 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.051009 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.063617 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.051009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193701 Printed all double excitations greater than 0.049800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8570 % Double Excitation Contribution : 7.1430 % ||T1||/||T2|| : 3.6055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.939150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.073727 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.082060 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.053565 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.074125 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.087289 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.074125 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.087289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.192725 Printed all double excitations greater than 0.053453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7330 % Double Excitation Contribution : 6.2670 % ||T1||/||T2|| : 3.8674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.907472 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.102474 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.054826 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.054826 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.081168 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.081168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9237 Printed all single excitations greater than 0.193632 Printed all double excitations greater than 0.050068 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= 0.499857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477154 12.984026 2 0.500111 13.608717 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= 0.500111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477154 12.984018 2 0.500110 13.608698 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.640777374427813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8344 % Double Excitation Contribution : 6.1656 % ||T1||/||T2|| : 3.9012 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 | 136 | | -0.647912 | | 2 2 | 2 1 | 137 | | 0.204188 | | 3 3 | 1 1 | 151 | | 0.647912 | | 3 3 | 2 1 | 152 | | -0.204188 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.072737 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.072737 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.063195 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.050787 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.063195 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.050787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193736 Printed all double excitations greater than 0.049661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8954 % Double Excitation Contribution : 7.1046 % ||T1||/||T2|| : 3.6160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.939268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.073393 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.081867 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.053513 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.073893 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.087016 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.073893 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.087016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.192764 Printed all double excitations greater than 0.053309 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.477154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477200 12.985265 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.663688153026897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8436 % Double Excitation Contribution : 6.1564 % ||T1||/||T2|| : 3.9043 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 | 136 | | -0.647944 | | 2 2 | 2 1 | 137 | | 0.204207 | | 3 3 | 1 1 | 151 | | 0.647944 | | 3 3 | 2 1 | 152 | | -0.204207 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.072664 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.072664 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.063094 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.050744 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.063094 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.050744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193746 Printed all double excitations greater than 0.049624 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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= 0.478058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4107687420 11.1775860609 2 0.4445727697 12.0974404451 3 0.4718653372 12.8401089870 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.730119115360111 @@ 1 2 -112.696315087713046 @@ 1 3 -112.669022520154186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9249 % Double Excitation Contribution (+/-): 0.4392 % / 0.6359 % ||T1||/||T2|| : 9.5925 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 | 136 | | 0.647685 | | 2 2 | 2 1 | 137 | | -0.227964 | | 3 3 | 1 1 | 151 | | 0.647685 | | 3 3 | 2 1 | 152 | | -0.227964 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.040602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7495 % Double Excitation Contribution (+/-): 0.1860 % / 1.0645 % ||T1||/||T2|| : 8.8866 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 | 136 | | -0.656108 | | 2 2 | 2 1 | 137 | | 0.218990 | | 3 3 | 1 1 | 151 | | 0.656108 | | 3 3 | 2 1 | 152 | | -0.218990 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.052529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3023 % Double Excitation Contribution (+/-): 0.3016 % / 1.3961 % ||T1||/||T2|| : 7.6095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.952361 | | 1 1 | 2 5 | 110 | | 0.220874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.033592 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.028618 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.034577 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.040512 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.034577 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.040512 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | 0.028512 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | 0.028512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026059 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= 0.471865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410764 11.177447 2 0.444570 12.097354 3 0.471877 12.840429 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.669010748562400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9249 % Double Excitation Contribution (+/-): 0.4392 % / 0.6359 % ||T1||/||T2|| : 9.5925 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 | 136 | | 0.647685 | | 2 2 | 2 1 | 137 | | -0.227963 | | 3 3 | 1 1 | 151 | | 0.647685 | | 3 3 | 2 1 | 152 | | -0.227963 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.040602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7495 % Double Excitation Contribution (+/-): 0.1860 % / 1.0645 % ||T1||/||T2|| : 8.8866 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 | 136 | | -0.656108 | | 2 2 | 2 1 | 137 | | 0.218990 | | 3 3 | 1 1 | 151 | | 0.656108 | | 3 3 | 2 1 | 152 | | -0.218990 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.052529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3023 % Double Excitation Contribution (+/-): 0.3016 % / 1.3961 % ||T1||/||T2|| : 7.6095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.952361 | | 1 1 | 2 5 | 110 | | 0.220875 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.033592 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.028618 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.034577 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.040512 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.034577 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.040512 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | 0.028512 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | 0.028512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026059 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= 0.444570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410780 11.177902 2 0.444599 12.098150 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.696288998809138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9267 % Double Excitation Contribution (+/-): 0.4381 % / 0.6351 % ||T1||/||T2|| : 9.6007 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 | 136 | | 0.647691 | | 2 2 | 2 1 | 137 | | -0.227979 | | 3 3 | 1 1 | 151 | | 0.647691 | | 3 3 | 2 1 | 152 | | -0.227979 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.040528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7518 % Double Excitation Contribution (+/-): 0.1857 % / 1.0625 % ||T1||/||T2|| : 8.8948 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 | 136 | | -0.656121 | | 2 2 | 2 1 | 137 | | 0.218989 | | 3 3 | 1 1 | 151 | | 0.656121 | | 3 3 | 2 1 | 152 | | -0.218989 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.052436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022344 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410795 11.178294 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.730093086178528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9291 % Double Excitation Contribution (+/-): 0.4366 % / 0.6343 % ||T1||/||T2|| : 9.6113 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 | 136 | | 0.647693 | | 2 2 | 2 1 | 137 | | -0.228004 | | 3 3 | 1 1 | 151 | | 0.647693 | | 3 3 | 2 1 | 152 | | -0.228004 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.040417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020697 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.610026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3626502401 9.8682150165 2 0.5617075349 15.2848395460 3 0.6050354732 16.4638527207 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.778237617318752 @@ 2 2 -112.579180322486877 @@ 2 3 -112.535852384237899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3928 % Double Excitation Contribution : 6.6072 % ||T1||/||T2|| : 3.7597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.926590 | | 2 1 | 2 5 | 62 | | -0.197363 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.054463 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061138 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.063828 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.066389 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.106775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.193280 Printed all double excitations greater than 0.051409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7755 % Double Excitation Contribution : 12.2245 % ||T1||/||T2|| : 2.6796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.860765 | | 2 1 | 2 4 | 47 | | 0.237264 | | 2 1 | 2 5 | 62 | | 0.190851 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.131173 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.098904 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.080284 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.144817 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.071347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.187377 Printed all double excitations greater than 0.069927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6957 % Double Excitation Contribution : 6.3043 % ||T1||/||T2|| : 3.8552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.215851 | | 2 1 | 2 5 | 62 | | 0.921061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.051282 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134519 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.057223 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.059485 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.056351 | | 2 1 1 1 | 4 14 5 4 | 64 95 | 10216 | -0.054590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.193593 Printed all double excitations greater than 0.050217 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= 0.605035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362665 9.868608 2 0.561720 15.285167 3 0.605051 16.464271 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.535837012764674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3931 % Double Excitation Contribution : 6.6069 % ||T1||/||T2|| : 3.7598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.926584 | | 2 1 | 2 5 | 62 | | -0.197376 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.054458 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061134 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.063827 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.066388 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.106774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.193280 Printed all double excitations greater than 0.051408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7818 % Double Excitation Contribution : 12.2182 % ||T1||/||T2|| : 2.6804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.860801 | | 2 1 | 2 4 | 47 | | 0.237272 | | 2 1 | 2 5 | 62 | | 0.190817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.131113 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.098850 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.080268 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.144792 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.071339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.187384 Printed all double excitations greater than 0.069909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6979 % Double Excitation Contribution : 6.3021 % ||T1||/||T2|| : 3.8559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.215823 | | 2 1 | 2 5 | 62 | | 0.921079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.051267 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134498 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.057208 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.059482 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.056339 | | 2 1 1 1 | 4 14 5 4 | 64 95 | 10216 | -0.054584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.193595 Printed all double excitations greater than 0.050208 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= 0.561720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362800 9.872285 2 0.561803 15.287431 Converged root to diff. -0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.579085071022121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4112 % Double Excitation Contribution : 6.5888 % ||T1||/||T2|| : 3.7653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.926628 | | 2 1 | 2 5 | 62 | | -0.197444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.054355 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.060957 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.063709 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.066334 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.106584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.193299 Printed all double excitations greater than 0.051337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8585 % Double Excitation Contribution : 12.1415 % ||T1||/||T2|| : 2.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.861216 | | 2 1 | 2 4 | 47 | | 0.237251 | | 2 1 | 2 5 | 62 | | 0.190613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.130487 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.098271 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.079926 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.144282 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.071093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.187466 Printed all double excitations greater than 0.069689 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363366 9.887692 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363365 9.887656 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.777523191061306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4853 % Double Excitation Contribution : 6.5147 % ||T1||/||T2|| : 3.7881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.926782 | | 2 1 | 2 5 | 62 | | -0.197923 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.053906 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.060312 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.063252 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.066138 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.105787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.193376 Printed all double excitations greater than 0.051048 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.584300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2742993062 7.4640638096 2 0.5164088042 14.0521983814 3 0.5793449043 15.7647767804 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.866588551190986 @@ 2 2 -112.624479053161963 @@ 2 3 -112.561542953117183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9180 % Double Excitation Contribution (+/-): 0.1748 % / 0.9072 % ||T1||/||T2|| : 9.5615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.933263 | | 2 1 | 2 5 | 62 | | -0.316081 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024764 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024190 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.036358 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.022034 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.025831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5397 % Double Excitation Contribution (+/-): 0.5003 % / 1.9600 % ||T1||/||T2|| : 6.2965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.921993 | | 2 1 | 2 4 | 47 | | 0.307835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045878 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.038906 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.056287 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.034024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197524 Printed all double excitations greater than 0.031370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3045 % Double Excitation Contribution (+/-): 0.2478 % / 1.4477 % ||T1||/||T2|| : 7.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.307769 | | 2 1 | 2 5 | 62 | | 0.926518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.028391 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.031415 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034791 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.026451 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.056915 | | 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | 0.029461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198297 Printed all double excitations greater than 0.026042 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= 0.579345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274309 7.464341 2 0.516387 14.051600 3 0.579352 15.764982 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.561535419491889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9180 % Double Excitation Contribution (+/-): 0.1748 % / 0.9072 % ||T1||/||T2|| : 9.5615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.933261 | | 2 1 | 2 5 | 62 | | -0.316087 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024764 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024190 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.036357 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.022034 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.025831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5397 % Double Excitation Contribution (+/-): 0.5003 % / 1.9600 % ||T1||/||T2|| : 6.2965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.921993 | | 2 1 | 2 4 | 47 | | 0.307835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045878 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.038906 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.056287 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.034026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197524 Printed all double excitations greater than 0.031370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3045 % Double Excitation Contribution (+/-): 0.2478 % / 1.4477 % ||T1||/||T2|| : 7.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.307770 | | 2 1 | 2 5 | 62 | | 0.926518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.028391 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.031415 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034791 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.026451 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.056915 | | 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | 0.029461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198297 Printed all double excitations greater than 0.026042 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= 0.516387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274487 7.469178 2 0.516429 14.052735 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.624459315420793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9216 % Double Excitation Contribution (+/-): 0.1743 % / 0.9041 % ||T1||/||T2|| : 9.5776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.933246 | | 2 1 | 2 5 | 62 | | -0.316171 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024683 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024149 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.036257 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.021968 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.025756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5637 % Double Excitation Contribution (+/-): 0.4948 % / 1.9415 % ||T1||/||T2|| : 6.3282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.922131 | | 2 1 | 2 4 | 47 | | 0.307845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045525 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.038535 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.055845 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.033778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.031217 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275091 7.485598 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275090 7.485571 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.865798175333126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9336 % Double Excitation Contribution (+/-): 0.1728 % / 0.8936 % ||T1||/||T2|| : 9.6320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.933159 | | 2 1 | 2 5 | 62 | | -0.316548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024443 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024023 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.035929 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.021755 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.025453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020653 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.610026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3626502401 9.8682150165 2 0.5617075349 15.2848395460 3 0.6050354732 16.4638527207 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.778237617318752 @@ 3 2 -112.579180322486877 @@ 3 3 -112.535852384237899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3928 % Double Excitation Contribution : 6.6072 % ||T1||/||T2|| : 3.7597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.926590 | | 3 1 | 2 5 | 62 | | -0.197363 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.054463 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061138 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.106775 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.066389 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.063828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.193280 Printed all double excitations greater than 0.051409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7755 % Double Excitation Contribution : 12.2245 % ||T1||/||T2|| : 2.6796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.860765 | | 3 1 | 2 4 | 47 | | 0.237264 | | 3 1 | 2 5 | 62 | | 0.190851 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.098904 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.131173 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.144817 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.080284 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.071347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.187377 Printed all double excitations greater than 0.069927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6957 % Double Excitation Contribution : 6.3043 % ||T1||/||T2|| : 3.8552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.215851 | | 3 1 | 2 5 | 62 | | 0.921061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.051282 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134519 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.057223 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.059485 | | 3 1 1 1 | 4 14 4 4 | 49 95 | 10201 | -0.054590 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.056351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.193593 Printed all double excitations greater than 0.050217 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= 0.605035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362665 9.868608 2 0.561720 15.285167 3 0.605051 16.464271 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.535837012764659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3931 % Double Excitation Contribution : 6.6069 % ||T1||/||T2|| : 3.7598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.926584 | | 3 1 | 2 5 | 62 | | -0.197376 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.054458 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061134 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.106774 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.066388 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.063827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.193280 Printed all double excitations greater than 0.051408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7818 % Double Excitation Contribution : 12.2182 % ||T1||/||T2|| : 2.6804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.860801 | | 3 1 | 2 4 | 47 | | 0.237272 | | 3 1 | 2 5 | 62 | | 0.190817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.098850 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.131113 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.144792 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.080268 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.071339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.187384 Printed all double excitations greater than 0.069909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6979 % Double Excitation Contribution : 6.3021 % ||T1||/||T2|| : 3.8559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.215823 | | 3 1 | 2 5 | 62 | | 0.921079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.051267 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134498 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.057208 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.059482 | | 3 1 1 1 | 4 14 4 4 | 49 95 | 10201 | -0.054584 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.056339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.193595 Printed all double excitations greater than 0.050208 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= 0.561720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362800 9.872285 2 0.561803 15.287431 Converged root to diff. -0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.579085071022121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4112 % Double Excitation Contribution : 6.5888 % ||T1||/||T2|| : 3.7653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.926628 | | 3 1 | 2 5 | 62 | | -0.197444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.054355 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.060957 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.106584 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.066334 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.063709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.193299 Printed all double excitations greater than 0.051337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8585 % Double Excitation Contribution : 12.1415 % ||T1||/||T2|| : 2.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.861216 | | 3 1 | 2 4 | 47 | | 0.237251 | | 3 1 | 2 5 | 62 | | 0.190613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.098271 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.130487 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.144282 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.079926 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.071093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.187466 Printed all double excitations greater than 0.069689 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363366 9.887692 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363365 9.887656 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.777523191061306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4853 % Double Excitation Contribution : 6.5147 % ||T1||/||T2|| : 3.7881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.926782 | | 3 1 | 2 5 | 62 | | -0.197923 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.053906 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.060312 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.105787 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.066138 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.063252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.193376 Printed all double excitations greater than 0.051048 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.584300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2742993062 7.4640638096 2 0.5164088042 14.0521983814 3 0.5793449043 15.7647767804 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.866588551190986 @@ 3 2 -112.624479053161963 @@ 3 3 -112.561542953117183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9180 % Double Excitation Contribution (+/-): 0.1748 % / 0.9072 % ||T1||/||T2|| : 9.5615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.933263 | | 3 1 | 2 5 | 62 | | -0.316081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024764 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024190 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.036358 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.022034 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.025831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5397 % Double Excitation Contribution (+/-): 0.5003 % / 1.9600 % ||T1||/||T2|| : 6.2965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.921993 | | 3 1 | 2 4 | 47 | | 0.307835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.056287 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045878 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.034024 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.038906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197524 Printed all double excitations greater than 0.031370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3045 % Double Excitation Contribution (+/-): 0.2478 % / 1.4477 % ||T1||/||T2|| : 7.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.307769 | | 3 1 | 2 5 | 62 | | 0.926518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.056915 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.031415 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034791 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.026451 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.028391 | | 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | 0.029461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198297 Printed all double excitations greater than 0.026042 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= 0.579345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274309 7.464341 2 0.516387 14.051600 3 0.579352 15.764982 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.561535419491889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9180 % Double Excitation Contribution (+/-): 0.1748 % / 0.9072 % ||T1||/||T2|| : 9.5615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.933261 | | 3 1 | 2 5 | 62 | | -0.316087 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024764 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024190 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.036357 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.022034 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.025831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5397 % Double Excitation Contribution (+/-): 0.5003 % / 1.9600 % ||T1||/||T2|| : 6.2965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.921993 | | 3 1 | 2 4 | 47 | | 0.307835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.056287 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045878 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.034026 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.038906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197524 Printed all double excitations greater than 0.031370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3045 % Double Excitation Contribution (+/-): 0.2478 % / 1.4477 % ||T1||/||T2|| : 7.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.307770 | | 3 1 | 2 5 | 62 | | 0.926518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.056915 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.031415 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034791 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.026451 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.028391 | | 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | 0.029461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198297 Printed all double excitations greater than 0.026042 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= 0.516387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274487 7.469178 2 0.516429 14.052735 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.624459315420793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9216 % Double Excitation Contribution (+/-): 0.1743 % / 0.9041 % ||T1||/||T2|| : 9.5776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.933246 | | 3 1 | 2 5 | 62 | | -0.316171 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024683 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024149 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.036257 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.021968 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.025756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5637 % Double Excitation Contribution (+/-): 0.4948 % / 1.9415 % ||T1||/||T2|| : 6.3282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.922131 | | 3 1 | 2 4 | 47 | | 0.307845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.055845 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045525 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.033778 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.038535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.031217 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275091 7.485598 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275090 7.485571 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.865798175333126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9336 % Double Excitation Contribution (+/-): 0.1728 % / 0.8936 % ||T1||/||T2|| : 9.6320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.933159 | | 3 1 | 2 5 | 62 | | -0.316548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024443 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024023 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.035929 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.021755 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.025453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020653 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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= 0.763994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4724230817 12.8552859855 2 0.4765487508 12.9675511533 3 0.7379705279 20.0811995706 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.668464775703328 @@ 4 2 -112.664339106574118 @@ 4 3 -112.402917329483458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8244 % Double Excitation Contribution : 5.1756 % ||T1||/||T2|| : 4.2804 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 | 46 | | -0.648687 | | 2 3 | 2 1 | 47 | | 0.208920 | | 3 2 | 1 1 | 31 | | 0.648687 | | 3 2 | 2 1 | 32 | | -0.208920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.064338 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.064338 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.064338 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.064338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194756 Printed all double excitations greater than 0.045500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7432 % Double Excitation Contribution : 8.2568 % ||T1||/||T2|| : 3.3333 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 | 46 | | 0.640676 | | 2 3 | 2 1 | 47 | | -0.201704 | | 3 2 | 1 1 | 31 | | 0.640676 | | 3 2 | 2 1 | 32 | | -0.201704 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.128526 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.067634 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.067634 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.078282 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.078282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.191565 Printed all double excitations greater than 0.057469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6574 % Double Excitation Contribution : 93.3426 % ||T1||/||T2|| : 0.2671 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 | 46 | | 0.092237 | | 3 2 | 1 1 | 31 | | 0.092237 | | 4 1 | 1 5 | 25 | | -0.213847 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.251821 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.251821 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.763995 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.269077 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.269077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.051604 Printed all double excitations greater than 0.193228 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= 0.737971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472461 12.856323 2 0.476613 12.969304 3 0.738729 20.101836 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= 0.738729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472460 12.856297 2 0.476611 12.969258 3 0.738707 20.101243 Converged root to diff. 0.000022 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.402180764747001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8351 % Double Excitation Contribution : 5.1649 % ||T1||/||T2|| : 4.2850 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 | 46 | | -0.648728 | | 2 3 | 2 1 | 47 | | 0.208927 | | 3 2 | 1 1 | 31 | | 0.648728 | | 3 2 | 2 1 | 32 | | -0.208927 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.064218 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.064218 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.064218 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.064218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194767 Printed all double excitations greater than 0.045453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7649 % Double Excitation Contribution : 8.2351 % ||T1||/||T2|| : 3.3381 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 | 46 | | 0.640751 | | 2 3 | 2 1 | 47 | | -0.201745 | | 3 2 | 1 1 | 31 | | 0.640751 | | 3 2 | 2 1 | 32 | | -0.201745 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.128163 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.067554 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.067554 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.078163 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.078163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.191588 Printed all double excitations greater than 0.057394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7003 % Double Excitation Contribution : 93.2997 % ||T1||/||T2|| : 0.2680 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 | 46 | | 0.092334 | | 3 2 | 1 1 | 31 | | 0.092334 | | 4 1 | 1 5 | 25 | | -0.214728 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.251532 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.251532 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.763659 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.269416 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.269416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.051770 Printed all double excitations greater than 0.193184 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= 0.476611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472831 12.866376 2 0.477202 12.985320 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= 0.477202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472830 12.866358 2 0.477201 12.985290 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.663687201179755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9326 % Double Excitation Contribution : 5.0674 % ||T1||/||T2|| : 4.3283 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 | 46 | | -0.649056 | | 2 3 | 2 1 | 47 | | 0.209138 | | 3 2 | 1 1 | 31 | | 0.649056 | | 3 2 | 2 1 | 32 | | -0.209138 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.063139 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.063139 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.063139 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.063139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9658 % Double Excitation Contribution : 8.0342 % ||T1||/||T2|| : 3.3833 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 | 46 | | 0.641425 | | 2 3 | 2 1 | 47 | | -0.202163 | | 3 2 | 1 1 | 31 | | 0.641425 | | 3 2 | 2 1 | 32 | | -0.202163 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.124845 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.066763 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.066763 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.077105 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.077105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.191798 Printed all double excitations greater than 0.056689 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472837 12.866539 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.668051224229444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9337 % Double Excitation Contribution : 5.0663 % ||T1||/||T2|| : 4.3288 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 | 46 | | -0.649059 | | 2 3 | 2 1 | 47 | | 0.209139 | | 3 2 | 1 1 | 31 | | 0.649059 | | 3 2 | 2 1 | 32 | | -0.209139 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.063126 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.063126 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.063126 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.063126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194868 Printed all double excitations greater than 0.045017 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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= 0.757519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4443589775 12.0916228635 2 0.4646556700 12.6439239620 3 0.7048925129 19.1811009962 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.696528879906523 @@ 4 2 -112.676232187383903 @@ 4 3 -112.435995344458647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7247 % Double Excitation Contribution (+/-): 0.1883 % / 1.0870 % ||T1||/||T2|| : 8.7986 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 | 46 | | 0.656071 | | 2 3 | 2 1 | 47 | | -0.218736 | | 3 2 | 1 1 | 31 | | 0.656071 | | 3 2 | 2 1 | 32 | | -0.218736 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.022891 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.022891 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.030725 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.030725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7183 % Double Excitation Contribution (+/-): 0.2199 % / 2.0618 % ||T1||/||T2|| : 6.5442 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 | 46 | | 0.658667 | | 2 3 | 2 1 | 47 | | -0.210415 | | 3 2 | 1 1 | 31 | | -0.658667 | | 3 2 | 2 1 | 32 | | 0.210415 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.068185 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.038313 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197705 Printed all double excitations greater than 0.030211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5724 % Double Excitation Contribution (+/-): 7.3538 % / 87.0739 % ||T1||/||T2|| : 0.2429 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 | 46 | | 0.150905 | | 2 3 | 2 1 | 47 | | -0.063623 | | 3 2 | 1 1 | 31 | | -0.150905 | | 3 2 | 2 1 | 32 | | 0.063623 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.279262 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.221020 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | 0.279260 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.698551 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.256918 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.256918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.047212 Printed all double excitations greater than 0.194348 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= 0.704893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444398 12.092684 2 0.464782 12.647358 3 0.706518 19.225325 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= 0.706518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444399 12.092714 2 0.464781 12.647344 3 0.706468 19.223985 Converged root to diff. 0.000049 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.434419394688078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7298 % Double Excitation Contribution (+/-): 0.1878 % / 1.0824 % ||T1||/||T2|| : 8.8164 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 | 46 | | 0.656084 | | 2 3 | 2 1 | 47 | | -0.218774 | | 3 2 | 1 1 | 31 | | 0.656084 | | 3 2 | 2 1 | 32 | | -0.218774 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.022782 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.022782 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.030606 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.030606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7319 % Double Excitation Contribution (+/-): 0.2192 % / 2.0489 % ||T1||/||T2|| : 6.5643 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 | 46 | | 0.658711 | | 2 3 | 2 1 | 47 | | -0.210461 | | 3 2 | 1 1 | 31 | | -0.658711 | | 3 2 | 2 1 | 32 | | 0.210461 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.067770 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.038183 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197719 Printed all double excitations greater than 0.030120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4845 % Double Excitation Contribution (+/-): 7.3414 % / 87.1741 % ||T1||/||T2|| : 0.2409 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 | 46 | | 0.149792 | | 2 3 | 2 1 | 47 | | -0.062846 | | 3 2 | 1 1 | 31 | | -0.149792 | | 3 2 | 2 1 | 32 | | 0.062846 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.278988 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.220797 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | 0.278988 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.698853 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.257651 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.257651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.046838 Printed all double excitations greater than 0.194438 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= 0.464781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444582 12.097685 2 0.465312 12.661794 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= 0.465312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444582 12.097692 2 0.465312 12.661794 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.675575472198034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7507 % Double Excitation Contribution (+/-): 0.1859 % / 1.0634 % ||T1||/||T2|| : 8.8908 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 | 46 | | 0.656125 | | 2 3 | 2 1 | 47 | | -0.218957 | | 3 2 | 1 1 | 31 | | 0.656125 | | 3 2 | 2 1 | 32 | | -0.218957 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.022358 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.022358 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.030112 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.030112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7889 % Double Excitation Contribution (+/-): 0.2165 % / 1.9946 % ||T1||/||T2|| : 6.6503 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 | 46 | | 0.658862 | | 2 3 | 2 1 | 47 | | -0.210746 | | 3 2 | 1 1 | 31 | | -0.658862 | | 3 2 | 2 1 | 32 | | 0.210746 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.065980 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.037631 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.037631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029740 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.444582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444599 12.098142 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.696289305195762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7520 % Double Excitation Contribution (+/-): 0.1857 % / 1.0622 % ||T1||/||T2|| : 8.8955 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 | 46 | | 0.656130 | | 2 3 | 2 1 | 47 | | -0.218963 | | 3 2 | 1 1 | 31 | | 0.656130 | | 3 2 | 2 1 | 32 | | -0.218963 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.030085 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.030085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022342 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7489862426 Total MP2 energy: -113.1183730072 Total CC2 energy: -113.1230430678 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4930773 | 13.41732 | 108217.953 | 97.13 | | ^1A1 | 2 | 0.5078331 | 13.81884 | 111456.485 | 96.16 | | ^1A1 | 3 | 0.5783978 | 15.73901 | 126943.651 | 97.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4190666 | 11.40338 | 91974.493 | 99.25 | | ^3A1 | 2 | 0.4524894 | 12.31286 | 99309.947 | 99.16 | | ^3A1 | 3 | 0.4785085 | 13.02088 | 105020.483 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3697199 | 10.06059 | 81144.134 | 96.48 | | ^1B1 | 2 | 0.5670003 | 15.42886 | 124442.185 | 94.16 | | ^1B1 | 3 | 0.6119717 | 16.65260 | 134312.261 | 96.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2778105 | 7.55961 | 60972.359 | 99.37 | | ^3B1 | 2 | 0.5159996 | 14.04106 | 113248.814 | 98.37 | | ^3B1 | 3 | 0.5876521 | 15.99083 | 128974.721 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3697199 | 10.06059 | 81144.134 | 96.48 | | ^1B2 | 2 | 0.5670003 | 15.42886 | 124442.185 | 94.16 | | ^1B2 | 3 | 0.6119717 | 16.65260 | 134312.261 | 96.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2778105 | 7.55961 | 60972.359 | 99.37 | | ^3B2 | 2 | 0.5159996 | 14.04106 | 113248.814 | 98.37 | | ^3B2 | 3 | 0.5876521 | 15.99083 | 128974.721 | 99.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4819201 | 13.11371 | 105769.240 | 96.95 | | ^1A2 | 2 | 0.4930775 | 13.41732 | 108218.006 | 96.44 | | ^1A2 | 3 | 0.7715038 | 20.99369 | 169325.506 | 95.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4524894 | 12.31286 | 99309.949 | 99.16 | | ^3A2 | 2 | 0.4809701 | 13.08786 | 105560.740 | 98.94 | | ^3A2 | 3 | 0.7650073 | 20.81691 | 167899.702 | 98.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6299657888 2 ^1A1 -112.6152099494 3 ^1A1 -112.5446452311 1 ^3A1 -112.7039764375 2 ^3A1 -112.6705536524 3 ^3A1 -112.6445345323 1 ^1B1 -112.7533231841 2 ^1B1 -112.5560427492 3 ^1B1 -112.5110713725 1 ^3B1 -112.8452325572 2 ^3B1 -112.6070434996 3 ^3B1 -112.5353909936 1 ^1B2 -112.7533231841 2 ^1B2 -112.5560427492 3 ^1B2 -112.5110713725 1 ^3B2 -112.8452325572 2 ^3B2 -112.6070434996 3 ^3B2 -112.5353909936 1 ^1A2 -112.6411229448 2 ^1A2 -112.6299655483 3 ^1A2 -112.3515392863 1 ^3A2 -112.6705536415 2 ^3A2 -112.6420729429 3 ^3A2 -112.3580357279 Total SCF energy: -112.7489862426 Total RSTAR energy: -113.1230430678 Total CCSD energy: -113.1259517910 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4792132 | 13.04006 | 105175.145 | 94.98 | | ^1A1 | 2 | 0.5063942 | 13.77969 | 111140.673 | 94.25 | | ^1A1 | 3 | 0.5737688 | 15.61304 | 125927.705 | 94.94 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4089567 | 11.12828 | 89755.613 | 99.10 | | ^3A1 | 2 | 0.4438839 | 12.07869 | 97421.246 | 98.96 | | ^3A1 | 3 | 0.4780579 | 13.00862 | 104921.569 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3666465 | 9.97696 | 80469.605 | 94.68 | | ^1B1 | 2 | 0.5670985 | 15.43154 | 124463.741 | 91.83 | | ^1B1 | 3 | 0.6100258 | 16.59965 | 133885.196 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2768585 | 7.53370 | 60763.417 | 99.12 | | ^3B1 | 2 | 0.5176740 | 14.08663 | 113616.304 | 98.31 | | ^3B1 | 3 | 0.5843003 | 15.89962 | 128239.102 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3666465 | 9.97696 | 80469.605 | 94.68 | | ^1B2 | 2 | 0.5670985 | 15.43154 | 124463.741 | 91.83 | | ^1B2 | 3 | 0.6100258 | 16.59965 | 133885.196 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2768585 | 7.53370 | 60763.417 | 99.12 | | ^3B2 | 2 | 0.5176740 | 14.08663 | 113616.304 | 98.31 | | ^3B2 | 3 | 0.5843003 | 15.89962 | 128239.102 | 98.65 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4738677 | 12.89460 | 104001.937 | 95.82 | | ^1A2 | 2 | 0.4792126 | 13.04004 | 105175.015 | 93.57 | | ^1A2 | 3 | 0.7639942 | 20.78934 | 167677.345 | 93.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4438839 | 12.07870 | 97421.258 | 98.96 | | ^3A2 | 2 | 0.4673343 | 12.71681 | 102568.020 | 98.28 | | ^3A2 | 3 | 0.7575195 | 20.61315 | 166256.310 | 98.06 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6467385653 2 ^1A1 -112.6195576212 3 ^1A1 -112.5521829436 1 ^3A1 -112.7169951256 2 ^3A1 -112.6820679295 3 ^3A1 -112.6478939409 1 ^1B1 -112.7593052881 2 ^1B1 -112.5588532555 3 ^1B1 -112.5159259470 1 ^3B1 -112.8490932880 2 ^3B1 -112.6082778162 3 ^3B1 -112.5416514453 1 ^1B2 -112.7593052881 2 ^1B2 -112.5588532555 3 ^1B2 -112.5159259470 1 ^3B2 -112.8490932880 2 ^3B2 -112.6082778162 3 ^3B2 -112.5416514453 1 ^1A2 -112.6520840966 2 ^1A2 -112.6467391587 3 ^1A2 -112.3619575843 1 ^3A2 -112.6820678751 2 ^3A2 -112.6586175026 3 ^3A2 -112.3684322999 Total SCF energy: -112.7489862426 Total RSTAR energy: -113.1259517910 Total CC3 energy: -113.1408878574 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4771997 | 12.98526 | 104733.228 | 93.84 | | ^1A1 | 2 | 0.5001105 | 13.60870 | 109761.563 | 92.90 | | ^1A1 | 3 | 0.5688521 | 15.47925 | 124848.597 | 93.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4107948 | 11.17829 | 90159.030 | 98.93 | | ^3A1 | 2 | 0.4445989 | 12.09815 | 97578.170 | 98.75 | | ^3A1 | 3 | 0.4718771 | 12.84043 | 103565.054 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3633647 | 9.88766 | 79749.325 | 93.49 | | ^1B1 | 2 | 0.5618028 | 15.28743 | 123301.458 | 87.86 | | ^1B1 | 3 | 0.6050508 | 16.46427 | 132793.310 | 93.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2750897 | 7.48557 | 60375.206 | 98.93 | | ^3B1 | 2 | 0.5164285 | 14.05274 | 113342.963 | 97.56 | | ^3B1 | 3 | 0.5793524 | 15.76498 | 127153.162 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3633647 | 9.88766 | 79749.325 | 93.49 | | ^1B2 | 2 | 0.5618028 | 15.28743 | 123301.458 | 87.86 | | ^1B2 | 3 | 0.6050508 | 16.46427 | 132793.310 | 93.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2750897 | 7.48557 | 60375.206 | 98.93 | | ^3B2 | 2 | 0.5164285 | 14.05274 | 113342.963 | 97.56 | | ^3B2 | 3 | 0.5793524 | 15.76498 | 127153.162 | 98.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4728366 | 12.86654 | 103775.645 | 94.93 | | ^1A2 | 2 | 0.4772007 | 12.98529 | 104733.437 | 91.97 | | ^1A2 | 3 | 0.7387071 | 20.10124 | 162127.465 | 6.70 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4445986 | 12.09814 | 97578.102 | 98.75 | | ^3A2 | 2 | 0.4653124 | 12.66179 | 102124.263 | 97.79 | | ^3A2 | 3 | 0.7064685 | 19.22398 | 155051.904 | 5.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6636881530 2 ^1A1 -112.6407773744 3 ^1A1 -112.5720357875 1 ^3A1 -112.7300930862 2 ^3A1 -112.6962889988 3 ^3A1 -112.6690107486 1 ^1B1 -112.7775231911 2 ^1B1 -112.5790850710 3 ^1B1 -112.5358370128 1 ^3B1 -112.8657981753 2 ^3B1 -112.6244593154 3 ^3B1 -112.5615354195 1 ^1B2 -112.7775231911 2 ^1B2 -112.5790850710 3 ^1B2 -112.5358370128 1 ^3B2 -112.8657981753 2 ^3B2 -112.6244593154 3 ^3B2 -112.5615354195 1 ^1A2 -112.6680512242 2 ^1A2 -112.6636872012 3 ^1A2 -112.4021807647 1 ^3A2 -112.6962893052 2 ^3A2 -112.6755754722 3 ^3A2 -112.4344193947 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 22982.484 2309.751 Date and time (Linux) : Wed Oct 9 15:20:15 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 23 minutes 4 seconds Total wall time used in DALTON: 38 minutes 30 seconds Date and time (Linux) : Wed Oct 9 15:20:15 2019 Host name : nazare072.cluster