************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:20:40 2019 Host name : nazare050.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.02875826 Isotope 1 6 : 0.00000000 0.00000000 -1.37124174 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 -1.3712417416 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0287582584 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.058820 0.000000 1.000000 0.000000 IC 11.058820 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 45699.18 MHz ( 1.524361 cm-1) @ Nuclear repulsion energy : 20.000000000000 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 0.00261562 0.00664824 0.02217613 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 0.59 seconds Total CPU time used in HERMIT: 0.62 seconds Total wall time used in HERMIT: 0.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.683928 -11.344074 -1.516637 -0.802343 -0.479996 -0.177921 Huckel EWMO eigenvalues for symmetry : 2 -0.691926 -0.331174 Huckel EWMO eigenvalues for symmetry : 3 -0.691926 -0.331174 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:20:40 2019 Host name : nazare050.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.507453735 2.00D+00 -1.13D+02 5 1 1 0 Virial theorem: -V/T = 2.004765 @ MULPOP C 0.56; O -0.56; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.710217981 5.91D-01 -2.03D-01 5 1 1 0 Virial theorem: -V/T = 2.008574 @ MULPOP C 0.08; O -0.08; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.724986225 3.13D-01 -1.48D-02 5 1 1 0 Virial theorem: -V/T = 2.003417 @ MULPOP C 0.28; O -0.28; 3 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 4 -112.729276106 5.65D-02 -4.29D-03 5 1 1 0 Virial theorem: -V/T = 2.006670 @ MULPOP C 0.21; O -0.21; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.729637329 1.54D-02 -3.61D-04 5 1 1 0 Virial theorem: -V/T = 2.006284 @ MULPOP C 0.21; O -0.21; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.729676886 7.58D-03 -3.96D-05 5 1 1 0 Virial theorem: -V/T = 2.006252 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 7 -112.729682660 1.17D-03 -5.77D-06 5 1 1 0 Virial theorem: -V/T = 2.006278 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 8 -112.729682882 1.72D-04 -2.22D-07 5 1 1 0 Virial theorem: -V/T = 2.006280 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 9 -112.729682886 1.59D-05 -4.01D-09 5 1 1 0 Virial theorem: -V/T = 2.006280 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 10 -112.729682886 2.23D-06 -3.34D-11 5 1 1 0 Virial theorem: -V/T = 2.006280 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 11 -112.729682886 4.25D-07 -4.26D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.729682886438 4.25D-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 -20.66598568 -11.41967876 -1.42923065 -0.79357257 -0.56381477 0.26031727 0.30285700 0.63936693 0.67694545 0.81274284 1.01907907 1.20871117 1.34507705 1.75513505 2.37666417 2.48358502 2.73842685 3.03803431 3.22554610 3.36063371 3.89004047 4.53942192 5.05068895 5.76785725 6.45660119 2 B1 -0.58325986 0.08862946 0.41841373 0.79324009 1.00241238 1.83072015 2.16766118 2.89844321 3.16664965 3.34717375 3.77762605 4.02256800 5.52447895 6.39079602 7.03108565 7.46994036 3 B2 -0.58325986 0.08862946 0.41841373 0.79324009 1.00241238 1.83072015 2.16766118 2.89844321 3.16664965 3.34717375 3.77762605 4.02256800 5.52447895 6.39079602 7.03108565 7.46994036 4 A2 0.81274284 1.75513505 3.03803431 3.22554610 5.76785725 6.73228319 E(LUMO) : 0.08862946 au (symmetry 3) - E(HOMO) : -0.56381477 au (symmetry 1) ------------------------------------------ gap : 0.65244422 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.402 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.729682886438 @ Nuclear repulsion: 20.000000000000 @ Electronic energy: -132.729682886438 @ Final gradient norm: 0.000000425001 Date and time (Linux) : Wed Oct 9 15:20:40 2019 Host name : nazare050.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 0.0011 0.9972 -0.0210 -0.0084 0.0121 0.0591 0.0048 2 C :s 0.0039 -0.0103 0.3356 0.6650 0.5830 0.1336 -0.3980 3 C :s -0.0007 0.0039 0.0004 0.0207 -0.0054 -0.4214 -0.8083 4 C :s 0.0004 -0.0014 -0.0844 -0.1436 0.1857 3.4616 2.8088 5 C :pz -0.0001 0.0077 0.2743 0.1106 -0.7125 0.1522 0.0768 6 C :pz 0.0032 -0.0068 -0.0491 -0.0106 0.0676 0.2392 0.3300 7 C :pz 0.0012 -0.0026 -0.0812 -0.0678 0.1396 1.7273 -1.1850 8 C :dxx -0.0002 0.0006 -0.0045 0.0003 0.0045 -0.0429 -0.1054 9 C :dyy -0.0002 0.0006 -0.0045 0.0003 0.0045 -0.0429 -0.1054 10 C :dzz 0.0003 0.0014 0.0137 0.0093 -0.0125 -0.0576 -0.0749 11 C :dxx -0.0002 0.0017 -0.0081 0.0063 0.0015 -0.3544 -0.5919 12 C :dyy -0.0002 0.0017 -0.0081 0.0063 0.0015 -0.3544 -0.5919 13 C :dzz 0.0009 0.0015 0.0116 0.0154 -0.0123 -0.1354 -0.6797 14 C :fxxz -0.0002 0.0002 -0.0004 -0.0012 -0.0013 -0.0012 -0.0254 15 C :fyyz -0.0002 0.0002 -0.0004 -0.0012 -0.0013 -0.0012 -0.0254 16 C :fzzz 0.0001 0.0003 0.0040 0.0012 -0.0022 0.0211 -0.0263 17 O :s 0.9951 0.0001 -0.0102 -0.0032 0.0008 0.0214 -0.0040 18 O :s -0.0171 0.0016 0.8264 -0.4562 0.0111 -0.2225 0.0728 19 O :s 0.0060 -0.0003 -0.0011 -0.0067 0.0022 0.1785 -0.0542 20 O :s -0.0036 0.0012 -0.0774 -0.1054 0.0213 -2.9353 1.0075 21 O :pz -0.0048 -0.0015 -0.1797 -0.6327 0.4995 0.0502 -0.1493 22 O :pz 0.0058 0.0013 0.0180 0.0398 -0.0290 0.0867 0.0230 23 O :pz 0.0030 -0.0000 0.0448 0.0544 0.0006 0.8069 -0.3966 24 O :dxx 0.0012 -0.0001 -0.0009 -0.0030 0.0018 0.0148 -0.0042 25 O :dyy 0.0012 -0.0001 -0.0009 -0.0030 0.0018 0.0148 -0.0042 26 O :dzz 0.0014 -0.0000 0.0053 0.0048 -0.0043 0.0167 -0.0060 27 O :dxx 0.0026 -0.0001 -0.0020 -0.0064 0.0047 0.1694 -0.0400 28 O :dyy 0.0026 -0.0001 -0.0020 -0.0064 0.0047 0.1694 -0.0400 29 O :dzz 0.0018 -0.0005 0.0091 0.0095 -0.0098 0.0675 -0.0629 Orbital 8 9 10 11 12 13 14 1 C :s 0.1473 -0.1272 -0.0000 -0.0970 0.5277 0.1073 0.0000 2 C :s 0.8004 -0.2107 -0.0000 -0.3025 2.9358 0.4955 0.0000 3 C :s 0.3971 -0.0647 0.0000 -0.3048 -1.4256 -0.4980 -0.0000 4 C :s -1.3980 -0.4620 0.0000 -2.7622 2.5455 -0.0205 -0.0000 5 C :pz 0.3602 0.6095 -0.0000 0.0812 0.1612 -1.4336 -0.0000 6 C :pz 1.3204 -0.3501 0.0000 -0.9938 -0.5342 0.4721 0.0000 7 C :pz -0.9032 -0.9833 0.0000 -2.0241 0.1257 -0.7111 0.0000 8 C :dxx 0.0393 0.0061 -0.0146 -0.0293 -0.1828 -0.0788 0.0053 9 C :dyy 0.0393 0.0061 0.0146 -0.0293 -0.1828 -0.0788 -0.0053 10 C :dzz 0.0436 -0.0389 0.0000 -0.0330 -0.2110 -0.0472 0.0000 11 C :dxx 0.3213 0.1234 0.4957 -0.1180 -1.3466 -0.0648 -0.1643 12 C :dyy 0.3213 0.1234 -0.4957 -0.1180 -1.3466 -0.0648 0.1643 13 C :dzz 0.2815 -0.6325 0.0000 -0.4502 -1.1059 -1.5504 0.0000 14 C :fxxz -0.0627 0.0130 0.0072 0.0359 0.0202 -0.0659 0.0658 15 C :fyyz -0.0627 0.0130 -0.0072 0.0359 0.0202 -0.0659 -0.0658 16 C :fzzz -0.0774 -0.0446 -0.0000 0.0077 0.0064 -0.1266 0.0000 17 O :s 0.0290 -0.0204 0.0000 -0.2048 0.0043 0.1101 0.0000 18 O :s -0.2363 -0.1371 0.0000 -1.0738 -0.0194 0.5203 0.0000 19 O :s -0.3147 0.1939 0.0000 -1.1409 0.0420 0.1325 -0.0000 20 O :s 0.9321 0.8268 -0.0000 9.5363 0.1323 1.8942 0.0000 21 O :pz 0.2205 0.6942 0.0000 0.0050 0.2547 -0.2192 0.0000 22 O :pz -0.5395 0.0671 -0.0000 0.2434 0.0322 -1.4072 -0.0000 23 O :pz 1.4579 -1.3418 -0.0000 -2.4209 -0.7867 -0.1213 -0.0000 24 O :dxx -0.0431 0.0227 0.0028 -0.0887 0.0021 0.0060 -0.0061 25 O :dyy -0.0431 0.0227 -0.0028 -0.0887 0.0021 0.0060 0.0061 26 O :dzz -0.0128 0.0161 0.0000 -0.1093 0.0009 0.0012 0.0000 27 O :dxx -0.2281 0.1042 0.0415 -0.9043 -0.0057 0.1183 0.4940 28 O :dyy -0.2281 0.1042 -0.0415 -0.9043 -0.0057 0.1183 -0.4940 29 O :dzz -0.2175 0.2894 0.0000 -0.9024 0.1234 0.2037 0.0000 30 O :fxxz 0.0365 -0.0109 0.0001 -0.0155 0.0046 0.0648 -0.0031 31 O :fyyz 0.0365 -0.0109 -0.0001 -0.0155 0.0046 0.0648 0.0031 32 O :fzzz 0.0366 -0.0219 -0.0000 -0.0176 -0.0050 0.0615 -0.0000 Orbital 15 1 C :s 0.3375 2 C :s 1.5437 3 C :s 0.6028 4 C :s 0.0536 5 C :pz -0.4717 6 C :pz 2.7119 7 C :pz 0.8082 8 C :dxx 0.1244 9 C :dyy 0.1244 10 C :dzz 0.0516 11 C :dxx 0.1283 12 C :dyy 0.1283 13 C :dzz 1.0063 14 C :fxxz -0.0827 15 C :fyyz -0.0827 16 C :fzzz 0.0803 17 O :s 0.2278 18 O :s 1.0789 19 O :s -0.1270 20 O :s -4.2240 21 O :pz 0.8395 22 O :pz -0.4937 23 O :pz 1.9780 24 O :dxx -0.0280 25 O :dyy -0.0280 26 O :dzz -0.0233 27 O :dxx 0.2301 28 O :dyy 0.2301 29 O :dzz -0.9891 30 O :fxxz 0.0670 31 O :fyyz 0.0670 32 O :fzzz 0.1026 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4053 -0.7575 0.2391 0.2629 0.0556 4.4316 -1.2528 2 C :px 0.0234 0.1554 1.6465 -0.2168 -0.1283 -6.6394 2.5850 3 C :px 0.0383 -0.4546 -1.4367 -0.7712 0.4331 -0.4615 0.4032 4 C :dxz -0.0225 0.0109 0.0120 0.0053 -0.0214 -0.0029 -0.1681 5 C :dxz -0.0434 0.0090 -0.0003 -0.2272 1.2769 0.1525 0.9138 6 C :fxxx -0.0002 -0.0135 -0.1102 0.0192 0.0093 0.4591 -0.1380 7 C :fxyy -0.0002 -0.0135 -0.1102 0.0192 0.0093 0.4591 -0.1380 8 C :fxzz -0.0083 -0.0096 -0.1143 -0.0101 0.0388 0.4985 -0.2215 9 O :px -0.8022 0.5209 -0.0322 -0.2549 -0.1462 0.1347 -0.0450 10 O :px 0.0041 -0.0977 0.0367 -1.3992 -0.3144 0.0163 0.1156 11 O :px -0.0122 0.2610 0.0396 1.8346 -0.5886 -0.2618 -0.7901 12 O :dxz 0.0081 0.0055 -0.0065 0.0156 -0.0283 -0.0012 0.0010 13 O :dxz 0.0282 0.0075 -0.0362 -0.0298 0.0230 0.2729 1.1775 14 O :fxxx -0.0002 0.0077 -0.0043 0.0958 0.0223 0.0028 -0.0111 15 O :fxyy -0.0002 0.0077 -0.0043 0.0958 0.0223 0.0028 -0.0111 16 O :fxzz -0.0043 0.0070 0.0017 0.1012 0.0087 0.0007 -0.0175 Orbital 8 9 10 11 1 C :px -0.0000 -0.1699 0.1493 -0.6762 2 C :px 0.0000 0.5172 -0.4116 5.5946 3 C :px -0.0000 0.1444 -0.3700 -0.5053 4 C :dxz 0.0000 0.7744 0.8059 -0.0866 5 C :dxz -0.0000 -0.3059 -0.8494 -0.2261 6 C :fxxx -0.2037 -0.0931 0.1341 -0.8043 7 C :fxyy 0.6111 -0.0931 0.1341 -0.8043 8 C :fxzz -0.0000 0.1045 -0.4328 -1.0811 9 O :px -0.0000 -2.6110 1.8343 -0.6515 10 O :px 0.0000 3.9942 -2.6401 1.2844 11 O :px 0.0000 0.2216 0.3263 0.2007 12 O :dxz -0.0000 -0.0230 0.0124 0.0512 13 O :dxz -0.0000 0.3665 -0.3721 -0.3805 14 O :fxxx -0.0068 -0.2939 0.1766 -0.0820 15 O :fxyy 0.0205 -0.2939 0.1766 -0.0820 16 O :fxzz 0.0000 -0.2336 0.2863 -0.1294 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4053 -0.7575 0.2391 0.2629 0.0556 4.4316 -1.2528 2 C :py 0.0234 0.1554 1.6465 -0.2168 -0.1283 -6.6394 2.5850 3 C :py 0.0383 -0.4546 -1.4367 -0.7712 0.4331 -0.4615 0.4032 4 C :dyz -0.0225 0.0109 0.0120 0.0053 -0.0214 -0.0029 -0.1681 5 C :dyz -0.0434 0.0090 -0.0003 -0.2272 1.2769 0.1525 0.9138 6 C :fxxy -0.0002 -0.0135 -0.1102 0.0192 0.0093 0.4591 -0.1380 7 C :fyyy -0.0002 -0.0135 -0.1102 0.0192 0.0093 0.4591 -0.1380 8 C :fyzz -0.0083 -0.0096 -0.1143 -0.0101 0.0388 0.4985 -0.2215 9 O :py -0.8022 0.5209 -0.0322 -0.2549 -0.1462 0.1347 -0.0450 10 O :py 0.0041 -0.0977 0.0367 -1.3992 -0.3144 0.0163 0.1156 11 O :py -0.0122 0.2610 0.0396 1.8346 -0.5886 -0.2618 -0.7901 12 O :dyz 0.0081 0.0055 -0.0065 0.0156 -0.0283 -0.0012 0.0010 13 O :dyz 0.0282 0.0075 -0.0362 -0.0298 0.0230 0.2729 1.1775 14 O :fxxy -0.0002 0.0077 -0.0043 0.0958 0.0223 0.0028 -0.0111 15 O :fyyy -0.0002 0.0077 -0.0043 0.0958 0.0223 0.0028 -0.0111 16 O :fyzz -0.0043 0.0070 0.0017 0.1012 0.0087 0.0007 -0.0175 Orbital 8 9 10 11 1 C :py 0.0000 -0.1699 0.1493 -0.6762 2 C :py 0.0000 0.5172 -0.4116 5.5946 3 C :py -0.0000 0.1444 -0.3700 -0.5053 4 C :dyz 0.0000 0.7744 0.8059 -0.0866 5 C :dyz 0.0000 -0.3059 -0.8494 -0.2261 6 C :fxxy 0.6111 -0.0931 0.1341 -0.8043 7 C :fyyy -0.2037 -0.0931 0.1341 -0.8043 8 C :fyzz -0.0000 0.1045 -0.4328 -1.0811 9 O :py -0.0000 -2.6110 1.8343 -0.6515 10 O :py 0.0000 3.9942 -2.6401 1.2844 11 O :py -0.0000 0.2216 0.3263 0.2007 12 O :dyz 0.0000 -0.0230 0.0124 0.0512 13 O :dyz -0.0000 0.3665 -0.3721 -0.3805 14 O :fxxy 0.0205 -0.2939 0.1766 -0.0820 15 O :fyyy -0.0068 -0.2939 0.1766 -0.0820 16 O :fyzz -0.0000 -0.2336 0.2863 -0.1294 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0293 0.0107 0.3334 1.1320 0.0659 -0.0120 2 C :dxy 0.9914 -0.3286 -0.0923 -0.6164 0.0761 0.1178 3 C :fxyz 0.0143 0.1316 0.9544 -0.3101 0.3162 0.1347 4 O :dxy 0.0056 -0.0122 0.0008 0.0061 -0.1552 1.1626 5 O :dxy 0.0829 0.9880 -0.3711 0.1607 -0.0308 -0.6485 6 O :fxyz 0.0002 -0.0062 -0.0926 -0.0119 1.0160 0.1649 Total CPU time used in SIRIUS : 0.47 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:20:40 2019 Host name : nazare050.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6660 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4197 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -113.1109094114052169 Iter. 1: Coupled cluster CC2 energy : -113.1094559703390843 Iter. 2: Coupled cluster CC2 energy : -113.1213143969553840 Iter. 3: Coupled cluster CC2 energy : -113.1272815354247712 Iter. 4: Coupled cluster CC2 energy : -113.1269311678003646 Iter. 5: Coupled cluster CC2 energy : -113.1268398559994637 Iter. 6: Coupled cluster CC2 energy : -113.1268731833337284 Iter. 7: Coupled cluster CC2 energy : -113.1268724507684453 Iter. 8: Coupled cluster CC2 energy : -113.1268703048160233 Iter. 9: Coupled cluster CC2 energy : -113.1268703436139731 Iter. 10: Coupled cluster CC2 energy : -113.1268704637345479 Iter. 11: Coupled cluster CC2 energy : -113.1268704789478221 Iter. 12: Coupled cluster CC2 energy : -113.1268705046672522 Iter. 13: Coupled cluster CC2 energy : -113.1268705068157061 CC2 energy converged to within 0.10D-07 is -113.126870506816 Final 2-norm of the CC vector function: 7.58412460D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7296828864 Total MP2 energy: -113.1109094114 Total CC2 energy: -113.1268705068 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3076775972 8.3723333105 2 0.4068178685 11.0700773221 3 0.5262619609 14.3203164133 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.819192909604766 @@ 1 2 -112.720052638356592 @@ 1 3 -112.600608545909154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5185 % Double Excitation Contribution : 4.4815 % ||T1||/||T2|| : 4.6167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.675041 | | 3 3 | 1 1 | 97 | | -0.675041 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.086290 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.043177 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.086290 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.043177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195467 Printed all double excitations greater than 0.042339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4585 % Double Excitation Contribution : 7.5415 % ||T1||/||T2|| : 3.5014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.257616 | | 2 2 | 1 1 | 82 | | 0.620021 | | 3 3 | 1 1 | 97 | | 0.620021 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.093515 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.154447 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.093515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.192311 Printed all double excitations greater than 0.054924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9860 % Double Excitation Contribution : 5.0140 % ||T1||/||T2|| : 4.3525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.905584 | | 1 1 | 2 3 | 56 | | -0.224410 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.079290 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.079290 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.048475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.194921 Printed all double excitations greater than 0.044784 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2411704361 6.5625813956 2 0.2705685717 7.3625453605 3 0.4767358594 12.9726426364 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.885700070758844 @@ 1 2 -112.856301935086137 @@ 1 3 -112.650134647429638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8119 % Double Excitation Contribution (+/-): 0.6539 % / 0.5342 % ||T1||/||T2|| : 9.1197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.680270 | | 3 3 | 1 1 | 97 | | 0.680270 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.058149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6254 % Double Excitation Contribution (+/-): 0.2775 % / 1.0972 % ||T1||/||T2|| : 8.4703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.682779 | | 3 3 | 1 1 | 97 | | -0.682779 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.068072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5422 % Double Excitation Contribution (+/-): 0.4640 % / 0.9939 % ||T1||/||T2|| : 8.2217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.957181 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.029629 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.037984 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.029629 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.037984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024148 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2748106937 7.4779793720 2 0.4755564108 12.9405482082 3 0.5524468048 15.0328422615 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.852059813089483 @@ 2 2 -112.651314095999396 @@ 2 3 -112.574423701996352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3224 % Double Excitation Contribution : 4.6776 % ||T1||/||T2|| : 4.5143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.939882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.052636 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.102306 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.084810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0437 % Double Excitation Contribution : 8.9563 % ||T1||/||T2|| : 3.1883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.910076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.068561 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.064442 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.150648 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.119109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.190834 Printed all double excitations greater than 0.059854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5619 % Double Excitation Contribution : 5.4381 % ||T1||/||T2|| : 4.1700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.953732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.119093 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.061974 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.097659 | | 2 1 1 1 | 9 12 2 3 | 24 66 | 5094 | 0.050670 | | 1 1 2 1 | 16 11 1 3 | 61 65 | 5053 | 0.046836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194486 Printed all double excitations greater than 0.046640 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2051028631 5.5811328114 2 0.4023724403 10.9491110692 3 0.5309594307 14.4481410691 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.921767643677470 @@ 2 2 -112.724498066490156 @@ 2 3 -112.595911076099483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0883 % Double Excitation Contribution (+/-): 0.2603 % / 0.6514 % ||T1||/||T2|| : 10.4252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.962766 | | 2 1 | 2 3 | 32 | | -0.223179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.024767 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.024788 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.032717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6906 % Double Excitation Contribution (+/-): 0.6499 % / 1.6595 % ||T1||/||T2|| : 6.5039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.954030 | | 2 1 | 2 2 | 17 | | -0.222210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041671 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.038281 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041581 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.037785 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.036931 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.050107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3961 % Double Excitation Contribution (+/-): 0.4548 % / 1.1491 % ||T1||/||T2|| : 7.8325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.968012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.053455 | | 2 1 1 1 | 9 12 1 3 | 9 66 | (-) 5079 | -0.026207 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.041139 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.047694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025329 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2748106937 7.4779793720 2 0.4755564108 12.9405482082 3 0.5524468048 15.0328422615 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.852059813089483 @@ 3 2 -112.651314095999396 @@ 3 3 -112.574423701996352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3224 % Double Excitation Contribution : 4.6776 % ||T1||/||T2|| : 4.5143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.939882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.052636 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.084810 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.102306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0437 % Double Excitation Contribution : 8.9563 % ||T1||/||T2|| : 3.1883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.910076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.064442 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.068561 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.119109 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.150648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.190834 Printed all double excitations greater than 0.059854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5619 % Double Excitation Contribution : 5.4381 % ||T1||/||T2|| : 4.1700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.953732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 20 2 3 | 25 74 | 5719 | 0.046836 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.097659 | | 4 1 2 1 | 6 20 1 3 | 51 74 | 5745 | 0.050670 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.119093 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.061974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194486 Printed all double excitations greater than 0.046640 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2051028631 5.5811328114 2 0.4023724403 10.9491110692 3 0.5309594307 14.4481410691 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.921767643677470 @@ 3 2 -112.724498066490156 @@ 3 3 -112.595911076099483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0883 % Double Excitation Contribution (+/-): 0.2603 % / 0.6514 % ||T1||/||T2|| : 10.4252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.962766 | | 3 1 | 2 3 | 32 | | -0.223179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.032717 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.024767 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.024788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6906 % Double Excitation Contribution (+/-): 0.6499 % / 1.6595 % ||T1||/||T2|| : 6.5039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.954030 | | 3 1 | 2 2 | 17 | | -0.222210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041581 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041671 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.050107 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.037785 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.038281 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.036931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3961 % Double Excitation Contribution (+/-): 0.4548 % / 1.1491 % ||T1||/||T2|| : 7.8325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.968012 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.047694 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.053455 | | 1 1 3 1 | 15 20 1 3 | 66 74 | (-) 5760 | -0.026207 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.041139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025329 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2960397672 8.0556518465 2 0.3076773117 8.3723255408 3 0.6714649804 18.2714915649 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.830830739624261 @@ 4 2 -112.819193195134943 @@ 4 3 -112.455405526425906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8656 % Double Excitation Contribution : 5.1344 % ||T1||/||T2|| : 4.2984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.671723 | | 3 2 | 1 1 | 19 | | 0.671799 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.076826 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.076817 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.076818 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.076827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194798 Printed all double excitations greater than 0.045319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9556 % Double Excitation Contribution : 6.0444 % ||T1||/||T2|| : 3.9426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.669502 | | 3 2 | 1 1 | 19 | | 0.669490 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.088932 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.082226 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.088934 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.082224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.193861 Printed all double excitations greater than 0.049171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3102 % Double Excitation Contribution : 7.6898 % ||T1||/||T2|| : 3.4647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.662131 | | 3 2 | 2 1 | 20 | | 0.662132 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.099767 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.103995 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.103999 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.099763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192156 Printed all double excitations greater than 0.055461 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2705673563 7.3625122883 2 0.2944969381 8.0136693307 3 0.6704061475 18.2426792555 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.856303150466985 @@ 4 2 -112.832373568738760 @@ 4 3 -112.456464359345091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6253 % Double Excitation Contribution (+/-): 0.2775 % / 1.0972 % ||T1||/||T2|| : 8.4701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.682778 | | 3 2 | 1 1 | 19 | | 0.682781 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.035729 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.032345 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.035731 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.032342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3046 % Double Excitation Contribution (+/-): 0.3109 % / 1.3844 % ||T1||/||T2|| : 7.6147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.683940 | | 3 2 | 1 1 | 19 | | 0.683946 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.042436 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.035611 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.042441 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.035608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.198297 Printed all double excitations greater than 0.026041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5948 % Double Excitation Contribution (+/-): 0.6058 % / 1.7994 % ||T1||/||T2|| : 6.3700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.680875 | | 3 2 | 2 1 | 20 | | 0.680900 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.035199 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.048649 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.035202 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.050853 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.050850 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.048652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.031017 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.1268705068157061 Iter. 1: Coupled cluster CCSD energy : -113.0893900654983497 Iter. 2: Coupled cluster CCSD energy : -113.1025028310181852 Iter. 3: Coupled cluster CCSD energy : -113.1066502392387605 Iter. 4: Coupled cluster CCSD energy : -113.1069017773259162 Iter. 5: Coupled cluster CCSD energy : -113.1069119976216086 Iter. 6: Coupled cluster CCSD energy : -113.1068346671452218 Iter. 7: Coupled cluster CCSD energy : -113.1068073202045667 Iter. 8: Coupled cluster CCSD energy : -113.1068040576926848 Iter. 9: Coupled cluster CCSD energy : -113.1068018068275762 Iter. 10: Coupled cluster CCSD energy : -113.1068021196753790 Iter. 11: Coupled cluster CCSD energy : -113.1068017305040883 Iter. 12: Coupled cluster CCSD energy : -113.1068017089858273 Iter. 13: Coupled cluster CCSD energy : -113.1068016985797158 Iter. 14: Coupled cluster CCSD energy : -113.1068017015808493 CCSD energy converged to within 0.10D-07 is -113.106801701581 Final 2-norm of the CC vector function: 7.25434911D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7296828864 Total RSTAR energy: -113.1268705068 Total CCSD energy: -113.1068017016 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2827710948 7.6945929042 2 0.4273062975 11.6275958372 3 0.5339467912 14.5294312832 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.824030606776631 @@ 1 2 -112.679495404057676 @@ 1 3 -112.572854910373067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4235 % Double Excitation Contribution : 6.5765 % ||T1||/||T2|| : 3.7690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.666522 | | 3 3 | 1 1 | 97 | | -0.666522 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.109043 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.055295 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.109043 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.055295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.193312 Printed all double excitations greater than 0.051289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5776 % Double Excitation Contribution : 7.4224 % ||T1||/||T2|| : 3.5317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.307875 | | 2 2 | 1 1 | 82 | | 0.604780 | | 3 3 | 1 1 | 97 | | 0.604780 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.099574 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.104197 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.099574 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.060278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.192435 Printed all double excitations greater than 0.054488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9545 % Double Excitation Contribution : 7.0455 % ||T1||/||T2|| : 3.6323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.868076 | | 1 1 | 2 3 | 56 | | -0.237931 | | 2 2 | 1 1 | 82 | | -0.217075 | | 3 3 | 1 1 | 97 | | -0.217075 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.069269 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.053666 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.069269 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.053666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.192826 Printed all double excitations greater than 0.053087 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2210602827 6.0153562856 2 0.2521608630 6.8616461249 3 0.4796287748 13.0513628684 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.885741418900380 @@ 1 2 -112.854640838613875 @@ 1 3 -112.627172926810005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7987 % Double Excitation Contribution (+/-): 0.5702 % / 0.6311 % ||T1||/||T2|| : 9.0688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.679706 | | 3 3 | 1 1 | 97 | | 0.679706 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.053502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5025 % Double Excitation Contribution (+/-): 0.1914 % / 1.3061 % ||T1||/||T2|| : 8.1103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.681843 | | 3 3 | 1 1 | 97 | | -0.681843 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.073329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1913 % Double Excitation Contribution (+/-): 0.2988 % / 1.5099 % ||T1||/||T2|| : 7.3680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.949562 | | 1 1 | 4 3 | 58 | | 0.214495 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.035599 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.030303 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.035599 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.030303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026898 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2717695279 7.3952250401 2 0.4636584611 12.6167885271 3 0.5447006059 14.8220574677 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.835032173687779 @@ 2 2 -112.643143240485315 @@ 2 3 -112.562101095638383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6435 % Double Excitation Contribution : 5.3565 % ||T1||/||T2|| : 4.2034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.938039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.050647 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.106487 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.194570 Printed all double excitations greater than 0.046288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3749 % Double Excitation Contribution : 20.6251 % ||T1||/||T2|| : 1.9618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.854364 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.315702 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.154845 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.168431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.178185 Printed all double excitations greater than 0.090830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2196 % Double Excitation Contribution : 6.7804 % ||T1||/||T2|| : 3.7079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.948854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.130420 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.069271 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.078959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.193101 Printed all double excitations greater than 0.052078 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1996000945 5.4313948592 2 0.4008761330 10.9083944756 3 0.5197630315 14.1434715487 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.907201607100774 @@ 2 2 -112.705925568583751 @@ 2 3 -112.587038670064544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8902 % Double Excitation Contribution (+/-): 0.1933 % / 0.9165 % ||T1||/||T2|| : 9.4397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.959611 | | 2 1 | 2 3 | 32 | | -0.231240 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.033894 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.021908 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.027697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3325 % Double Excitation Contribution (+/-): 0.3778 % / 2.2897 % ||T1||/||T2|| : 6.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.949647 | | 2 1 | 2 2 | 17 | | -0.219571 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.042660 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.034734 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.076225 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.056916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197314 Printed all double excitations greater than 0.032665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8088 % Double Excitation Contribution (+/-): 0.3194 % / 1.8718 % ||T1||/||T2|| : 6.6812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.957998 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.060248 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.040740 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.049106 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.038796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029605 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2717695279 7.3952250401 2 0.4636584611 12.6167885271 3 0.5447006059 14.8220574677 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.835032173687779 @@ 3 2 -112.643143240485301 @@ 3 3 -112.562101095638397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6435 % Double Excitation Contribution : 5.3565 % ||T1||/||T2|| : 4.2034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.938039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.050647 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071539 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.106487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.194570 Printed all double excitations greater than 0.046288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3749 % Double Excitation Contribution : 20.6251 % ||T1||/||T2|| : 1.9618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.854364 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.154845 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.315702 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.168431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.178185 Printed all double excitations greater than 0.090830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2196 % Double Excitation Contribution : 6.7804 % ||T1||/||T2|| : 3.7079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.948854 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.078959 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.130420 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.069271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.193101 Printed all double excitations greater than 0.052078 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1996000945 5.4313948592 2 0.4008761330 10.9083944756 3 0.5197630315 14.1434715487 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.907201607100760 @@ 3 2 -112.705925568583737 @@ 3 3 -112.587038670064558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8902 % Double Excitation Contribution (+/-): 0.1933 % / 0.9165 % ||T1||/||T2|| : 9.4397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.959611 | | 3 1 | 2 3 | 32 | | -0.231240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.033894 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.021908 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.027697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3325 % Double Excitation Contribution (+/-): 0.3778 % / 2.2897 % ||T1||/||T2|| : 6.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.949647 | | 3 1 | 2 2 | 17 | | -0.219571 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.042660 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.076225 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.034734 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.056916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197314 Printed all double excitations greater than 0.032665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8088 % Double Excitation Contribution (+/-): 0.3194 % / 1.8718 % ||T1||/||T2|| : 6.6812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.957998 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.040740 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.049106 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.060248 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.038796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029605 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2781504099 7.5688576706 2 0.2827704850 7.6945763097 3 0.6434171022 17.5082699739 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.828651291729813 @@ 4 2 -112.824031216613690 @@ 4 3 -112.463384599429503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5656 % Double Excitation Contribution : 6.4344 % ||T1||/||T2|| : 3.8133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.666472 | | 3 2 | 1 1 | 19 | | 0.666473 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.090075 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.090075 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.090075 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.090075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193459 Printed all double excitations greater than 0.050732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9726 % Double Excitation Contribution : 9.0274 % ||T1||/||T2|| : 3.1745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.657724 | | 3 2 | 1 1 | 19 | | 0.657724 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.061304 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.113314 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.101904 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.113314 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.101904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190759 Printed all double excitations greater than 0.060091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8283 % Double Excitation Contribution : 97.1717 % ||T1||/||T2|| : 0.1706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.040643 | | 3 2 | 1 1 | 19 | | 0.040644 | | 4 1 | 1 3 | 13 | | 0.151204 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.900927 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.198034 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.198034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.033635 Printed all double excitations greater than 0.197151 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2521619372 6.8616753576 2 0.2714604606 7.3868148917 3 0.6017444039 16.3742981699 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.854639764332262 @@ 4 2 -112.835341240963331 @@ 4 3 -112.505057297710820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5025 % Double Excitation Contribution (+/-): 0.1914 % / 1.3061 % ||T1||/||T2|| : 8.1104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.681842 | | 3 2 | 1 1 | 19 | | 0.681842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.041378 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.031949 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.041378 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.031949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7957 % Double Excitation Contribution (+/-): 0.2017 % / 2.0026 % ||T1||/||T2|| : 6.6608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.681484 | | 3 2 | 1 1 | 19 | | 0.681484 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.031754 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.053257 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.037608 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.053257 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.037608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.029694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3132 % Double Excitation Contribution (+/-): 7.1447 % / 91.5421 % ||T1||/||T2|| : 0.1154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.078654 | | 3 2 | 1 1 | 19 | | 0.078654 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.239119 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.861945 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.208665 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.208665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.022919 Printed all double excitations greater than 0.198682 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.1068017015808493 Iter. 1: Coupled cluster CC3 energy : -113.1344746790020110 Iter. 2: Coupled cluster CC3 energy : -113.1315402865071178 Iter. 3: Coupled cluster CC3 energy : -113.1324663079674480 Iter. 4: Coupled cluster CC3 energy : -113.1328616206310755 Iter. 5: Coupled cluster CC3 energy : -113.1328427734953124 Iter. 6: Coupled cluster CC3 energy : -113.1328579877887677 Iter. 7: Coupled cluster CC3 energy : -113.1328613404845953 Iter. 8: Coupled cluster CC3 energy : -113.1328610265942416 Iter. 9: Coupled cluster CC3 energy : -113.1328610325326309 CC3 energy converged to within 0.10D-07 is -113.132861032533 Final 2-norm of the CC vector function: 2.63112056D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7296828864 Total RSTAR energy: -113.1068017016 Total CC3 energy: -113.1328610325 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.533947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2849059272 7.7526846493 2 0.4213878559 11.4665468483 3 0.5209283545 14.1751815996 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.847955105312053 @@ 1 2 -112.711473176632339 @@ 1 3 -112.611932678054728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4177 % Double Excitation Contribution : 8.5823 % ||T1||/||T2|| : 3.2637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.659684 | | 3 3 | 1 1 | 97 | | -0.659684 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.130558 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.069932 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.130558 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.069932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8792 % Double Excitation Contribution : 12.1208 % ||T1||/||T2|| : 2.6926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.331070 | | 2 2 | 1 1 | 82 | | 0.580122 | | 3 3 | 1 1 | 97 | | 0.580122 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.133517 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.152624 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.133517 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.088052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9216 Printed all single excitations greater than 0.187488 Printed all double excitations greater than 0.069630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1336 % Double Excitation Contribution : 9.8664 % ||T1||/||T2|| : 3.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.857391 | | 1 1 | 2 3 | 56 | | -0.262937 | | 2 2 | 1 1 | 82 | | -0.193947 | | 3 3 | 1 1 | 97 | | -0.193947 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.080601 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.066528 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.063134 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.080601 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.066528 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.063134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.189877 Printed all double excitations greater than 0.062822 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= 0.520928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284953 7.753953 2 0.421353 11.465585 3 0.521017 14.177594 Converged root to diff. -0.000089 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.611844025810640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4356 % Double Excitation Contribution : 8.5644 % ||T1||/||T2|| : 3.2675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.659749 | | 3 3 | 1 1 | 97 | | -0.659749 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.130356 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.069804 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.130356 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.069804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.191244 Printed all double excitations greater than 0.058530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9373 % Double Excitation Contribution : 12.0627 % ||T1||/||T2|| : 2.7000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.330438 | | 2 2 | 1 1 | 82 | | 0.580559 | | 3 3 | 1 1 | 97 | | 0.580559 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.133143 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.151878 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.133143 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.087962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9217 Printed all single excitations greater than 0.187550 Printed all double excitations greater than 0.069463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1606 % Double Excitation Contribution : 9.8394 % ||T1||/||T2|| : 3.0271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.857639 | | 1 1 | 2 3 | 56 | | -0.262894 | | 2 2 | 1 1 | 82 | | -0.193811 | | 3 3 | 1 1 | 97 | | -0.193811 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.080504 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.066463 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.063075 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.080504 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.066463 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.063075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.189906 Printed all double excitations greater than 0.062736 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= 0.421353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285310 7.763683 2 0.421169 11.460588 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= 0.421169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285310 7.763689 2 0.421168 11.460576 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.711692599015493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5743 % Double Excitation Contribution : 8.4257 % ||T1||/||T2|| : 3.2967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.660258 | | 3 3 | 1 1 | 97 | | -0.660258 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.128747 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.068866 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.128747 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.068866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.191389 Printed all double excitations greater than 0.058054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3561 % Double Excitation Contribution : 11.6439 % ||T1||/||T2|| : 2.7547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.326079 | | 2 2 | 1 1 | 82 | | 0.583667 | | 3 3 | 1 1 | 97 | | 0.583667 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.130464 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.146840 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.130464 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.086989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.187996 Printed all double excitations greater than 0.068246 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285763 7.775999 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285762 7.775984 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.847098869733969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7366 % Double Excitation Contribution : 8.2634 % ||T1||/||T2|| : 3.3319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.660853 | | 3 3 | 1 1 | 97 | | -0.660853 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.126870 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.067750 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.126870 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.067750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.191558 Printed all double excitations greater than 0.057492 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.479629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2291865879 6.2364842982 2 0.2579618027 7.0194977259 3 0.4677994077 12.7294694170 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.903674444667445 @@ 1 2 -112.874899229791993 @@ 1 3 -112.665061624801581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3518 % Double Excitation Contribution (+/-): 0.9161 % / 0.7321 % ||T1||/||T2|| : 7.7247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.678683 | | 3 3 | 1 1 | 97 | | 0.678683 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.073073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9033 % Double Excitation Contribution (+/-): 0.2176 % / 1.8791 % ||T1||/||T2|| : 6.8333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.680144 | | 3 3 | 1 1 | 97 | | -0.680144 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.095642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6174 % Double Excitation Contribution (+/-): 0.3662 % / 2.0164 % ||T1||/||T2|| : 6.4008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.948360 | | 1 1 | 4 3 | 58 | | 0.208851 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.041048 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.036363 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.031710 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.041048 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.036363 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.031710 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.034907 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.034907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197603 Printed all double excitations greater than 0.030872 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= 0.467799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229180 6.236305 2 0.257974 7.019835 3 0.467895 12.732068 Converged root to diff. -0.000096 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.664966119812050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3554 % Double Excitation Contribution (+/-): 0.9131 % / 0.7315 % ||T1||/||T2|| : 7.7333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.678694 | | 3 3 | 1 1 | 97 | | 0.678694 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.072923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9077 % Double Excitation Contribution (+/-): 0.2174 % / 1.8749 % ||T1||/||T2|| : 6.8406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.680156 | | 3 3 | 1 1 | 97 | | -0.680156 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.095492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6194 % Double Excitation Contribution (+/-): 0.3658 % / 2.0148 % ||T1||/||T2|| : 6.4036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.948377 | | 1 1 | 4 3 | 58 | | 0.208854 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.041012 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.036357 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.031692 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.041012 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.036357 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.031692 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.034898 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.034898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030859 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= 0.257974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228998 6.231343 2 0.258138 7.024298 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= 0.258138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228998 6.231357 2 0.258139 7.024309 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.874722409464155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4218 % Double Excitation Contribution (+/-): 0.8523 % / 0.7259 % ||T1||/||T2|| : 7.8969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.678917 | | 3 3 | 1 1 | 97 | | 0.678917 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.069530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9940 % Double Excitation Contribution (+/-): 0.2158 % / 1.7903 % ||T1||/||T2|| : 6.9892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.680465 | | 3 3 | 1 1 | 97 | | -0.680465 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.092063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028327 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228981 6.230880 Converged root to diff. 0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.903880415806199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4292 % Double Excitation Contribution (+/-): 0.8457 % / 0.7251 % ||T1||/||T2|| : 7.9159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.678941 | | 3 3 | 1 1 | 97 | | 0.678941 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.069161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025066 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.544701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2679931129 7.2924635613 2 0.4383173460 11.9272217088 3 0.5444060971 14.8140434753 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.864867919611456 @@ 2 2 -112.694543686499429 @@ 2 3 -112.588454935399341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8119 % Double Excitation Contribution : 7.1881 % ||T1||/||T2|| : 3.5933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.933476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.054962 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.132974 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.094172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.192678 Printed all double excitations greater than 0.053621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.6893 % Double Excitation Contribution : 39.3107 % ||T1||/||T2|| : 1.2425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.749984 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.444358 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.226528 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.258523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.155807 Printed all double excitations greater than 0.125397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4683 % Double Excitation Contribution : 16.5317 % ||T1||/||T2|| : 2.2470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.897364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.153431 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.093552 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.191909 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.178974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.182722 Printed all double excitations greater than 0.081318 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= 0.544406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267995 7.292507 2 0.438323 11.927362 3 0.544407 14.814064 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.588454168947422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8119 % Double Excitation Contribution : 7.1881 % ||T1||/||T2|| : 3.5933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.933475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.054962 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.132974 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.094172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.192678 Printed all double excitations greater than 0.053621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.6894 % Double Excitation Contribution : 39.3106 % ||T1||/||T2|| : 1.2425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.749984 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.444358 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.226527 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.258521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.155807 Printed all double excitations greater than 0.125396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4681 % Double Excitation Contribution : 16.5319 % ||T1||/||T2|| : 2.2470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.897363 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.153431 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.093552 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.191909 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.178977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.182722 Printed all double excitations greater than 0.081319 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= 0.438323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268589 7.308685 2 0.440010 11.973275 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= 0.440010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268581 7.308454 2 0.439982 11.972510 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.692879374188323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9184 % Double Excitation Contribution : 7.0816 % ||T1||/||T2|| : 3.6223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.933720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.054858 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.131351 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.092575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.192788 Printed all double excitations greater than 0.053223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6085 % Double Excitation Contribution : 38.3915 % ||T1||/||T2|| : 1.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.755484 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.439251 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.222224 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.256131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.156982 Printed all double excitations greater than 0.123922 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269447 7.332024 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269443 7.331925 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.863417721193116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0655 % Double Excitation Contribution : 6.9345 % ||T1||/||T2|| : 3.6634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.934071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.054691 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.129101 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.090432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.192941 Printed all double excitations greater than 0.052667 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.519763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1961618101 5.3378343832 2 0.3933578546 10.7038117143 3 0.4687651055 12.7557473888 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.936699222387418 @@ 2 2 -112.739503177904808 @@ 2 3 -112.664095927077412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4555 % Double Excitation Contribution (+/-): 0.2700 % / 1.2745 % ||T1||/||T2|| : 7.9840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.959309 | | 2 1 | 2 3 | 32 | | -0.219399 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.027297 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.043124 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.032061 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.039742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5485 % Double Excitation Contribution (+/-): 0.9896 % / 5.4619 % ||T1||/||T2|| : 3.8079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.927311 | | 2 1 | 2 2 | 17 | | -0.213881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.067707 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.072619 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.131364 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.115783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.193441 Printed all double excitations greater than 0.050800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4252 % Double Excitation Contribution (+/-): 12.9516 % / 67.6232 % ||T1||/||T2|| : 0.4910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.089682 | | 1 2 | 2 1 | 47 | | 0.089421 | | 2 1 | 1 2 | 16 | | -0.353044 | | 2 1 | 1 3 | 31 | | -0.131448 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.460092 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.324498 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.589606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9070 Printed all single excitations greater than 0.088148 Printed all double excitations greater than 0.179527 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= 0.468765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196496 5.346924 2 0.393721 10.713704 3 0.470186 12.794408 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= 0.470186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196489 5.346742 2 0.393729 10.713902 3 0.470150 12.793426 Converged root to diff. 0.000036 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.662711269744463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4653 % Double Excitation Contribution (+/-): 0.2681 % / 1.2666 % ||T1||/||T2|| : 8.0100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.959350 | | 2 1 | 2 3 | 32 | | -0.219645 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.027090 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.042896 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.031947 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.039498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7115 % Double Excitation Contribution (+/-): 0.9549 % / 5.3336 % ||T1||/||T2|| : 3.8603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.928422 | | 2 1 | 2 2 | 17 | | -0.213989 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.066637 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.071011 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.129537 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.114165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.193609 Printed all double excitations greater than 0.050154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1615 % Double Excitation Contribution (+/-): 12.9983 % / 67.8401 % ||T1||/||T2|| : 0.4869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.092800 | | 1 2 | 2 1 | 47 | | 0.090849 | | 2 1 | 1 2 | 16 | | -0.347949 | | 2 1 | 1 3 | 31 | | -0.131391 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.459918 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.325043 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.590809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9063 Printed all single excitations greater than 0.087548 Printed all double excitations greater than 0.179820 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= 0.393729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196956 5.359456 2 0.394228 10.727495 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= 0.394228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196954 5.359399 2 0.394231 10.727574 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.738629938124447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4794 % Double Excitation Contribution (+/-): 0.2658 % / 1.2548 % ||T1||/||T2|| : 8.0476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.959405 | | 2 1 | 2 3 | 32 | | -0.220026 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.026801 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.042563 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.031738 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.039136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9313 % Double Excitation Contribution (+/-): 0.9104 % / 5.1583 % ||T1||/||T2|| : 3.9342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.929921 | | 2 1 | 2 2 | 17 | | -0.214153 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.065223 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.068907 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.126997 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.111841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193836 Printed all double excitations greater than 0.049269 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198031 5.388698 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198027 5.388598 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.934833694332909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5120 % Double Excitation Contribution (+/-): 0.2604 % / 1.2275 % ||T1||/||T2|| : 8.1367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.959524 | | 2 1 | 2 3 | 32 | | -0.220857 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.026162 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.041818 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.031267 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.038284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024396 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.544701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2679931129 7.2924635613 2 0.4383173460 11.9272217088 3 0.5444060971 14.8140434753 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.864867919611456 @@ 3 2 -112.694543686499429 @@ 3 3 -112.588454935399341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8119 % Double Excitation Contribution : 7.1881 % ||T1||/||T2|| : 3.5933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.933476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.054962 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.094172 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.132974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.192678 Printed all double excitations greater than 0.053621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.6893 % Double Excitation Contribution : 39.3107 % ||T1||/||T2|| : 1.2425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.749984 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.226528 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.444358 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.258523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.155807 Printed all double excitations greater than 0.125397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4683 % Double Excitation Contribution : 16.5317 % ||T1||/||T2|| : 2.2470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.897364 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.093552 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.153431 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.178974 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.191909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.182722 Printed all double excitations greater than 0.081318 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= 0.544406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267995 7.292507 2 0.438323 11.927362 3 0.544407 14.814064 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.588454168947422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8119 % Double Excitation Contribution : 7.1881 % ||T1||/||T2|| : 3.5933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.933475 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.054962 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.094172 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.132974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.192678 Printed all double excitations greater than 0.053621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.6894 % Double Excitation Contribution : 39.3106 % ||T1||/||T2|| : 1.2425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.749984 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.226527 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.444358 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.258521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.155807 Printed all double excitations greater than 0.125396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4681 % Double Excitation Contribution : 16.5319 % ||T1||/||T2|| : 2.2470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.897363 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.093552 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.153431 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.178977 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.191909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.182722 Printed all double excitations greater than 0.081319 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= 0.438323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268589 7.308685 2 0.440010 11.973275 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= 0.440010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268581 7.308454 2 0.439982 11.972510 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.692879374188323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9184 % Double Excitation Contribution : 7.0816 % ||T1||/||T2|| : 3.6223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.933720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.054858 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.092575 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.131351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.192788 Printed all double excitations greater than 0.053223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6085 % Double Excitation Contribution : 38.3915 % ||T1||/||T2|| : 1.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.755484 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.222224 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.439251 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.256131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.156982 Printed all double excitations greater than 0.123922 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269447 7.332024 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269443 7.331925 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.863417721193116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0655 % Double Excitation Contribution : 6.9345 % ||T1||/||T2|| : 3.6634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.934071 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.054691 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.090432 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.129101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.192941 Printed all double excitations greater than 0.052667 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.519763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1961618101 5.3378343832 2 0.3933578546 10.7038117143 3 0.4687651055 12.7557473888 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.936699222387418 @@ 3 2 -112.739503177904808 @@ 3 3 -112.664095927077412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4555 % Double Excitation Contribution (+/-): 0.2700 % / 1.2745 % ||T1||/||T2|| : 7.9840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.959309 | | 3 1 | 2 3 | 32 | | -0.219399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.043124 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.032061 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.027297 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.039742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5485 % Double Excitation Contribution (+/-): 0.9896 % / 5.4619 % ||T1||/||T2|| : 3.8079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.927311 | | 3 1 | 2 2 | 17 | | -0.213881 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.067707 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.131364 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.072619 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.115783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.193441 Printed all double excitations greater than 0.050800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4252 % Double Excitation Contribution (+/-): 12.9516 % / 67.6232 % ||T1||/||T2|| : 0.4910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.089682 | | 1 3 | 2 1 | 53 | | 0.089421 | | 3 1 | 1 2 | 16 | | -0.353044 | | 3 1 | 1 3 | 31 | | -0.131448 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.460092 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.324498 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.589606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9070 Printed all single excitations greater than 0.088148 Printed all double excitations greater than 0.179527 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= 0.468765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196496 5.346924 2 0.393721 10.713704 3 0.470186 12.794408 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= 0.470186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196489 5.346742 2 0.393729 10.713902 3 0.470150 12.793426 Converged root to diff. 0.000036 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.662711269744463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4653 % Double Excitation Contribution (+/-): 0.2681 % / 1.2666 % ||T1||/||T2|| : 8.0100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.959350 | | 3 1 | 2 3 | 32 | | -0.219645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.042896 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.031947 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.027090 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.039498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7115 % Double Excitation Contribution (+/-): 0.9549 % / 5.3336 % ||T1||/||T2|| : 3.8603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.928422 | | 3 1 | 2 2 | 17 | | -0.213989 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.066637 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.129537 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.071011 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.114165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.193609 Printed all double excitations greater than 0.050154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1615 % Double Excitation Contribution (+/-): 12.9983 % / 67.8401 % ||T1||/||T2|| : 0.4869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.092800 | | 1 3 | 2 1 | 53 | | 0.090849 | | 3 1 | 1 2 | 16 | | -0.347949 | | 3 1 | 1 3 | 31 | | -0.131391 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.459918 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.325043 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.590809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9063 Printed all single excitations greater than 0.087548 Printed all double excitations greater than 0.179820 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= 0.393729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196956 5.359456 2 0.394228 10.727495 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= 0.394228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196954 5.359399 2 0.394231 10.727574 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.738629938124447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4794 % Double Excitation Contribution (+/-): 0.2658 % / 1.2548 % ||T1||/||T2|| : 8.0476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.959405 | | 3 1 | 2 3 | 32 | | -0.220026 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.042563 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.031738 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.026801 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.039136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9313 % Double Excitation Contribution (+/-): 0.9104 % / 5.1583 % ||T1||/||T2|| : 3.9342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.929921 | | 3 1 | 2 2 | 17 | | -0.214153 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.065223 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.126997 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.068907 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.111841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193836 Printed all double excitations greater than 0.049269 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198031 5.388698 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198027 5.388598 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.934833694332895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5120 % Double Excitation Contribution (+/-): 0.2604 % / 1.2275 % ||T1||/||T2|| : 8.1367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.959524 | | 3 1 | 2 3 | 32 | | -0.220857 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.041818 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.031267 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.026162 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.038284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024396 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.643417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2803397267 7.6284320114 2 0.2844818466 7.7411448285 3 0.5483158148 14.9204323058 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.852521305874774 @@ 4 2 -112.848379185937418 @@ 4 3 -112.584545217699116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6114 % Double Excitation Contribution : 9.3886 % ||T1||/||T2|| : 3.1066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.656075 | | 3 2 | 1 1 | 19 | | 0.656075 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.116529 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.116529 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.116529 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.116529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.190380 Printed all double excitations greater than 0.061282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7464 % Double Excitation Contribution : 12.2536 % ||T1||/||T2|| : 2.6760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.646295 | | 3 2 | 1 1 | 19 | | 0.646295 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.077217 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.136643 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.123424 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.136643 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.123424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.187346 Printed all double excitations greater than 0.070010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7401 % Double Excitation Contribution : 98.2599 % ||T1||/||T2|| : 0.1331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.049012 | | 3 2 | 1 1 | 19 | | 0.049012 | | 4 1 | 1 2 | 7 | | -0.029860 | | 4 1 | 1 3 | 13 | | 0.103772 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.896291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.026382 Printed all double excitations greater than 0.198252 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= 0.548316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280593 7.635333 2 0.284853 7.751246 3 0.551868 15.017079 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= 0.551868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280579 7.634947 2 0.284836 7.750776 3 0.551740 15.013610 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= 0.551740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280580 7.634959 2 0.284836 7.750791 3 0.551745 15.013734 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.581116437696053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8241 % Double Excitation Contribution : 9.1759 % ||T1||/||T2|| : 3.1461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.656855 | | 3 2 | 1 1 | 19 | | 0.656855 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.114658 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.114658 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.114658 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.114658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190603 Printed all double excitations greater than 0.060584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9771 % Double Excitation Contribution : 12.0229 % ||T1||/||T2|| : 2.7051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.647151 | | 3 2 | 1 1 | 19 | | 0.647151 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.076255 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.134929 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.121849 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.134929 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.121849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.187592 Printed all double excitations greater than 0.069348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7564 % Double Excitation Contribution : 98.2436 % ||T1||/||T2|| : 0.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.048336 | | 3 2 | 1 1 | 19 | | 0.048336 | | 4 1 | 1 2 | 7 | | -0.029994 | | 4 1 | 1 3 | 13 | | 0.105157 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.896453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9057 Printed all single excitations greater than 0.026506 Printed all double excitations greater than 0.198236 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= 0.284836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281261 7.653488 2 0.285762 7.775980 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= 0.285762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281258 7.653419 2 0.285759 7.775895 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.847102126388933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3018 % Double Excitation Contribution : 8.6982 % ||T1||/||T2|| : 3.2398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.658608 | | 3 2 | 1 1 | 19 | | 0.658608 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.110414 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.110414 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.110414 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.110414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191104 Printed all double excitations greater than 0.058985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5036 % Double Excitation Contribution : 11.4964 % ||T1||/||T2|| : 2.7746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.649105 | | 3 2 | 1 1 | 19 | | 0.649105 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.074010 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.131001 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.118233 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.131001 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.118233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.188153 Printed all double excitations greater than 0.067813 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281269 7.653716 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.851592121583039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3058 % Double Excitation Contribution : 8.6942 % ||T1||/||T2|| : 3.2407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.658622 | | 3 2 | 1 1 | 19 | | 0.658622 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.110381 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.110381 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.110381 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.110381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191108 Printed all double excitations greater than 0.058972 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.601744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2578975708 7.0177498852 2 0.2740692013 7.4578023354 3 0.5032503511 13.6941386582 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.874963461755314 @@ 4 2 -112.858791831278822 @@ 4 3 -112.629610681409375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8392 % Double Excitation Contribution (+/-): 0.2187 % / 1.9421 % ||T1||/||T2|| : 6.7290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.679913 | | 3 2 | 1 1 | 19 | | 0.679913 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.055268 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.042874 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.055268 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.042874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197827 Printed all double excitations greater than 0.029399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9187 % Double Excitation Contribution (+/-): 0.2418 % / 2.8394 % ||T1||/||T2|| : 5.6084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.678769 | | 3 2 | 1 1 | 19 | | 0.678769 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.041530 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.066704 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.047222 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.066704 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.047222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196895 Printed all double excitations greater than 0.035107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1045 % Double Excitation Contribution (+/-): 8.0382 % / 89.8573 % ||T1||/||T2|| : 0.1466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.099050 | | 3 2 | 1 1 | 19 | | 0.099050 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.255949 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.841657 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.199842 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.199842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.029014 Printed all double excitations greater than 0.197884 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= 0.503250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257943 7.018999 2 0.274351 7.465463 3 0.507075 13.798207 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= 0.507075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257945 7.019045 2 0.274360 7.465728 3 0.506932 13.794330 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= 0.506932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257945 7.019032 2 0.274360 7.465718 3 0.506938 13.794475 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.625923377303224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8904 % Double Excitation Contribution (+/-): 0.2179 % / 1.8917 % ||T1||/||T2|| : 6.8120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.680096 | | 3 2 | 1 1 | 19 | | 0.680096 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.054226 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.041917 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.054226 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.041917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9871 % Double Excitation Contribution (+/-): 0.2402 % / 2.7727 % ||T1||/||T2|| : 5.6736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.679013 | | 3 2 | 1 1 | 19 | | 0.679013 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.040902 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.065642 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.046305 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.065642 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.046305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.034716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0484 % Double Excitation Contribution (+/-): 8.0105 % / 89.9411 % ||T1||/||T2|| : 0.1446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.097766 | | 3 2 | 1 1 | 19 | | 0.097766 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.255460 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.842504 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.200386 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.200386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.028625 Printed all double excitations greater than 0.197941 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= 0.274360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258124 7.023912 2 0.274961 7.482074 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= 0.274961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258125 7.023952 2 0.274962 7.482106 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.857898680452166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9882 % Double Excitation Contribution (+/-): 0.2159 % / 1.7960 % ||T1||/||T2|| : 6.9789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.680444 | | 3 2 | 1 1 | 19 | | 0.680444 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.052206 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.040088 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.052206 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.040088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1141 % Double Excitation Contribution (+/-): 0.2370 % / 2.6489 % ||T1||/||T2|| : 5.8009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.679472 | | 3 2 | 1 1 | 19 | | 0.679472 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.039707 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.063633 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.044608 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.063633 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.044608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033976 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258135 7.024217 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.874725817932728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9936 % Double Excitation Contribution (+/-): 0.2157 % / 1.7906 % ||T1||/||T2|| : 6.9887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.680464 | | 3 2 | 1 1 | 19 | | 0.680464 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.052095 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.039983 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.052095 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.039983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028329 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7296828864 Total MP2 energy: -113.1109094114 Total CC2 energy: -113.1268705068 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3076776 | 8.37233 | 67527.427 | 95.52 | | ^1A1 | 2 | 0.4068179 | 11.07008 | 89286.201 | 92.46 | | ^1A1 | 3 | 0.5262620 | 14.32032 | 115501.149 | 94.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2411704 | 6.56258 | 52930.792 | 98.81 | | ^3A1 | 2 | 0.2705686 | 7.36255 | 59382.937 | 98.63 | | ^3A1 | 3 | 0.4767359 | 12.97264 | 104631.426 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2748107 | 7.47798 | 60313.975 | 95.32 | | ^1B1 | 2 | 0.4755564 | 12.94055 | 104372.567 | 91.04 | | ^1B1 | 3 | 0.5524468 | 15.03284 | 121248.058 | 94.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2051029 | 5.58113 | 45014.875 | 99.09 | | ^3B1 | 2 | 0.4023724 | 10.94911 | 88310.542 | 97.69 | | ^3B1 | 3 | 0.5309594 | 14.44814 | 116532.124 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2748107 | 7.47798 | 60313.975 | 95.32 | | ^1B2 | 2 | 0.4755564 | 12.94055 | 104372.567 | 91.04 | | ^1B2 | 3 | 0.5524468 | 15.03284 | 121248.058 | 94.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2051029 | 5.58113 | 45014.875 | 99.09 | | ^3B2 | 2 | 0.4023724 | 10.94911 | 88310.542 | 97.69 | | ^3B2 | 3 | 0.5309594 | 14.44814 | 116532.124 | 98.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2960398 | 8.05565 | 64973.218 | 94.87 | | ^1A2 | 2 | 0.3076773 | 8.37233 | 67527.364 | 93.96 | | ^1A2 | 3 | 0.6714650 | 18.27149 | 147369.528 | 92.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2705674 | 7.36251 | 59382.670 | 98.63 | | ^3A2 | 2 | 0.2944969 | 8.01367 | 64634.606 | 98.30 | | ^3A2 | 3 | 0.6704061 | 18.24268 | 147137.141 | 97.59 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8191929096 2 ^1A1 -112.7200526384 3 ^1A1 -112.6006085459 1 ^3A1 -112.8857000708 2 ^3A1 -112.8563019351 3 ^3A1 -112.6501346474 1 ^1B1 -112.8520598131 2 ^1B1 -112.6513140960 3 ^1B1 -112.5744237020 1 ^3B1 -112.9217676437 2 ^3B1 -112.7244980665 3 ^3B1 -112.5959110761 1 ^1B2 -112.8520598131 2 ^1B2 -112.6513140960 3 ^1B2 -112.5744237020 1 ^3B2 -112.9217676437 2 ^3B2 -112.7244980665 3 ^3B2 -112.5959110761 1 ^1A2 -112.8308307396 2 ^1A2 -112.8191931951 3 ^1A2 -112.4554055264 1 ^3A2 -112.8563031505 2 ^3A2 -112.8323735687 3 ^3A2 -112.4564643593 Total SCF energy: -112.7296828864 Total RSTAR energy: -113.1268705068 Total CCSD energy: -113.1068017016 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2827711 | 7.69459 | 62061.081 | 93.42 | | ^1A1 | 2 | 0.4273063 | 11.62760 | 93782.891 | 92.58 | | ^1A1 | 3 | 0.5339468 | 14.52943 | 117187.774 | 92.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2210603 | 6.01536 | 48517.124 | 98.80 | | ^3A1 | 2 | 0.2521609 | 6.86165 | 55342.912 | 98.50 | | ^3A1 | 3 | 0.4796288 | 13.05136 | 105266.348 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2717695 | 7.39523 | 59646.516 | 94.64 | | ^1B1 | 2 | 0.4636585 | 12.61679 | 101761.269 | 79.37 | | ^1B1 | 3 | 0.5447006 | 14.82206 | 119547.964 | 93.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1996001 | 5.43139 | 43807.157 | 98.89 | | ^3B1 | 2 | 0.4008761 | 10.90839 | 87982.141 | 97.33 | | ^3B1 | 3 | 0.5197630 | 14.14347 | 114074.799 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2717695 | 7.39523 | 59646.516 | 94.64 | | ^1B2 | 2 | 0.4636585 | 12.61679 | 101761.269 | 79.37 | | ^1B2 | 3 | 0.5447006 | 14.82206 | 119547.964 | 93.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1996001 | 5.43139 | 43807.157 | 98.89 | | ^3B2 | 2 | 0.4008761 | 10.90839 | 87982.141 | 97.33 | | ^3B2 | 3 | 0.5197630 | 14.14347 | 114074.799 | 97.81 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2781504 | 7.56886 | 61046.958 | 93.57 | | ^1A2 | 2 | 0.2827705 | 7.69458 | 62060.947 | 90.97 | | ^1A2 | 3 | 0.6434171 | 17.50827 | 141213.730 | 2.83 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2521619 | 6.86168 | 55343.148 | 98.50 | | ^3A2 | 2 | 0.2714605 | 7.38681 | 59578.684 | 97.80 | | ^3A2 | 3 | 0.6017444 | 16.37430 | 132067.630 | 1.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8240306068 2 ^1A1 -112.6794954041 3 ^1A1 -112.5728549104 1 ^3A1 -112.8857414189 2 ^3A1 -112.8546408386 3 ^3A1 -112.6271729268 1 ^1B1 -112.8350321737 2 ^1B1 -112.6431432405 3 ^1B1 -112.5621010956 1 ^3B1 -112.9072016071 2 ^3B1 -112.7059255686 3 ^3B1 -112.5870386701 1 ^1B2 -112.8350321737 2 ^1B2 -112.6431432405 3 ^1B2 -112.5621010956 1 ^3B2 -112.9072016071 2 ^3B2 -112.7059255686 3 ^3B2 -112.5870386701 1 ^1A2 -112.8286512917 2 ^1A2 -112.8240312166 3 ^1A2 -112.4633845994 1 ^3A2 -112.8546397643 2 ^3A2 -112.8353412410 3 ^3A2 -112.5050572977 Total SCF energy: -112.7296828864 Total RSTAR energy: -113.1068017016 Total CC3 energy: -113.1328610325 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2857622 | 7.77598 | 62717.545 | 91.74 | | ^1A1 | 2 | 0.4211684 | 11.46058 | 92435.786 | 88.36 | | ^1A1 | 3 | 0.5210170 | 14.17759 | 114350.014 | 90.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2289806 | 6.23088 | 50255.436 | 98.43 | | ^3A1 | 2 | 0.2581386 | 7.02431 | 56654.879 | 97.99 | | ^3A1 | 3 | 0.4678949 | 12.73207 | 102691.063 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2694433 | 7.33193 | 59135.971 | 93.07 | | ^1B1 | 2 | 0.4399817 | 11.97251 | 96564.811 | 61.61 | | ^1B1 | 3 | 0.5444069 | 14.81406 | 119483.495 | 83.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1980273 | 5.38860 | 43461.977 | 98.51 | | ^3B1 | 2 | 0.3942311 | 10.72757 | 86523.723 | 93.93 | | ^3B1 | 3 | 0.4701498 | 12.79343 | 103185.945 | 19.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2694433 | 7.33193 | 59135.971 | 93.07 | | ^1B2 | 2 | 0.4399817 | 11.97251 | 96564.811 | 61.61 | | ^1B2 | 3 | 0.5444069 | 14.81406 | 119483.495 | 83.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1980273 | 5.38860 | 43461.977 | 98.51 | | ^3B2 | 2 | 0.3942311 | 10.72757 | 86523.723 | 93.93 | | ^3B2 | 3 | 0.4701498 | 12.79343 | 103185.945 | 19.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2812689 | 7.65372 | 61731.390 | 91.31 | | ^1A2 | 2 | 0.2857589 | 7.77590 | 62716.830 | 88.50 | | ^1A2 | 3 | 0.5517446 | 15.01373 | 121093.940 | 1.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2581352 | 7.02422 | 56654.131 | 97.99 | | ^3A2 | 2 | 0.2749624 | 7.48211 | 60347.260 | 97.11 | | ^3A2 | 3 | 0.5069377 | 13.79448 | 111259.954 | 2.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8470988697 2 ^1A1 -112.7116925990 3 ^1A1 -112.6118440258 1 ^3A1 -112.9038804158 2 ^3A1 -112.8747224095 3 ^3A1 -112.6649661198 1 ^1B1 -112.8634177212 2 ^1B1 -112.6928793742 3 ^1B1 -112.5884541689 1 ^3B1 -112.9348336943 2 ^3B1 -112.7386299381 3 ^3B1 -112.6627112697 1 ^1B2 -112.8634177212 2 ^1B2 -112.6928793742 3 ^1B2 -112.5884541689 1 ^3B2 -112.9348336943 2 ^3B2 -112.7386299381 3 ^3B2 -112.6627112697 1 ^1A2 -112.8515921216 2 ^1A2 -112.8471021264 3 ^1A2 -112.5811164377 1 ^3A2 -112.8747258179 2 ^3A2 -112.8578986805 3 ^3A2 -112.6259233773 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 14521.986 1505.905 Date and time (Linux) : Wed Oct 9 15:45:46 2019 Host name : nazare050.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 2 minutes 3 seconds Total wall time used in DALTON: 25 minutes 6 seconds Date and time (Linux) : Wed Oct 9 15:45:46 2019 Host name : nazare050.cluster