************************************************************************ *************** 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 15:22:25 2019 Host name : nazare072.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-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 2.700 ******************************************************************* *********** 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 1.15735304 Isotope 1 6 : 0.00000000 0.00000000 -1.54264696 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 -1.5426469593 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1573530407 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 : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.996319 0.000000 1.000000 0.000000 IC 13.996319 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 36107.99 MHz ( 1.204433 cm-1) @ Nuclear repulsion energy : 17.777777777778 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 0.00294257 0.00747927 0.02494815 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.62 seconds Total CPU time used in HERMIT: 0.66 seconds Total wall time used in HERMIT: 0.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.682591 -11.341144 -1.451340 -0.805453 -0.502728 -0.221644 Huckel EWMO eigenvalues for symmetry : 2 -0.669854 -0.353246 Huckel EWMO eigenvalues for symmetry : 3 -0.669854 -0.353246 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:22:25 2019 Host name : nazare072.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.429690064 1.91D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.001171 @ MULPOP C 0.74; O -0.74; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.569197613 1.14D+00 -1.40D-01 5 1 1 0 Virial theorem: -V/T = 2.016881 @ MULPOP C -0.01; O 0.01; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.629116055 2.58D-01 -5.99D-02 5 1 1 0 Virial theorem: -V/T = 2.006186 @ MULPOP C 0.34; O -0.34; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.632663635 7.26D-02 -3.55D-03 5 1 1 0 Virial theorem: -V/T = 2.008490 @ MULPOP C 0.33; O -0.33; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.633390939 2.87D-02 -7.27D-04 5 1 1 0 Virial theorem: -V/T = 2.008470 @ MULPOP C 0.33; O -0.33; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.633608937 1.62D-02 -2.18D-04 5 1 1 0 Virial theorem: -V/T = 2.008398 @ MULPOP C 0.33; O -0.33; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.633658464 1.81D-03 -4.95D-05 5 1 1 0 Virial theorem: -V/T = 2.008431 @ MULPOP C 0.33; O -0.33; ----------------------------------------------------------------------------- @ 8 -112.633659265 2.88D-04 -8.01D-07 5 1 1 0 Virial theorem: -V/T = 2.008427 @ MULPOP C 0.33; O -0.33; ----------------------------------------------------------------------------- @ 9 -112.633659279 2.32D-05 -1.37D-08 5 1 1 0 Virial theorem: -V/T = 2.008426 @ MULPOP C 0.33; O -0.33; ----------------------------------------------------------------------------- @ 10 -112.633659279 3.46D-06 -6.11D-11 5 1 1 0 Virial theorem: -V/T = 2.008426 @ MULPOP C 0.33; O -0.33; ----------------------------------------------------------------------------- @ 11 -112.633659279 5.91D-07 -7.39D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.633659278946 5.91D-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 -20.65784816 -11.47546144 -1.34435065 -0.79225174 -0.55634288 0.25077868 0.28109883 0.50767719 0.66966039 0.80577090 0.99864230 1.17318603 1.29291540 1.75102967 2.20989767 2.50128880 2.71029411 2.96321896 3.19407686 3.30185014 3.56879858 4.28706552 5.07870733 5.66078966 5.94154789 2 B1 -0.53359092 0.04165046 0.41267245 0.79882518 0.95259212 1.78930445 2.10296673 2.87819792 3.08905057 3.35532614 3.69365049 3.87048423 5.54652153 6.06235988 7.03711157 7.33124957 3 B2 -0.53359092 0.04165046 0.41267245 0.79882518 0.95259212 1.78930445 2.10296673 2.87819792 3.08905057 3.35532614 3.69365049 3.87048423 5.54652153 6.06235988 7.03711157 7.33124957 4 A2 0.80577090 1.75102967 2.96321896 3.19407686 5.66078966 6.72520693 E(LUMO) : 0.04165046 au (symmetry 3) - E(HOMO) : -0.53359092 au (symmetry 2) ------------------------------------------ gap : 0.57524138 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.399 0.080 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.633659278946 @ Nuclear repulsion: 17.777777777778 @ Electronic energy: -130.411437056724 @ Final gradient norm: 0.000000591011 Date and time (Linux) : Wed Oct 9 15:22:25 2019 Host name : nazare072.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0008 0.9970 -0.0118 -0.0032 0.0084 0.0166 0.0075 2 C :s 0.0026 -0.0129 0.3003 0.8166 0.4449 0.2053 -0.4160 3 C :s -0.0008 0.0037 -0.0002 0.0247 -0.0036 -0.1874 -0.8958 4 C :s 0.0006 -0.0008 -0.0649 -0.1334 0.1594 2.1240 3.9078 5 C :pz -0.0007 0.0072 0.2080 0.0128 -0.7039 0.3229 0.0302 6 C :pz 0.0025 -0.0076 -0.0316 0.0022 0.0441 -0.0734 0.3259 7 C :pz 0.0012 -0.0026 -0.0562 -0.0364 0.1273 1.6917 -0.3960 8 C :dxx -0.0001 0.0009 -0.0034 0.0015 0.0039 -0.0118 -0.1108 9 C :dyy -0.0001 0.0009 -0.0034 0.0015 0.0039 -0.0118 -0.1108 10 C :dzz 0.0001 0.0012 0.0102 0.0069 -0.0126 -0.0458 -0.0993 11 C :dxx -0.0003 0.0019 -0.0066 0.0081 -0.0005 -0.1671 -0.6696 12 C :dyy -0.0003 0.0019 -0.0066 0.0081 -0.0005 -0.1671 -0.6696 13 C :dzz 0.0007 0.0011 0.0105 0.0157 -0.0168 -0.0139 -0.6836 14 C :fxxz -0.0002 0.0003 0.0000 -0.0008 -0.0013 0.0146 -0.0206 15 C :fyyz -0.0002 0.0003 0.0000 -0.0008 -0.0013 0.0146 -0.0206 16 C :fzzz 0.0001 0.0001 0.0034 0.0011 -0.0017 0.0256 -0.0193 17 O :s 0.9956 0.0002 -0.0076 -0.0017 0.0010 0.0354 0.0097 18 O :s -0.0160 0.0012 0.8579 -0.4099 0.0867 -0.2063 0.0173 19 O :s 0.0054 -0.0003 0.0013 -0.0042 0.0007 0.1473 0.0124 20 O :s -0.0025 0.0022 -0.0467 -0.0878 0.0583 -2.3679 -0.1386 21 O :pz -0.0044 -0.0001 -0.1116 -0.4707 0.5922 0.2930 -0.1329 22 O :pz 0.0049 -0.0020 -0.0038 0.0203 -0.0221 -0.0534 -0.0380 23 O :pz 0.0025 -0.0010 0.0231 0.0347 0.0098 0.8304 -0.0724 26 O :dzz 0.0013 -0.0000 0.0035 0.0034 -0.0040 0.0156 -0.0011 27 O :dxx 0.0026 -0.0002 -0.0006 -0.0032 0.0024 0.1422 0.0184 28 O :dyy 0.0026 -0.0002 -0.0006 -0.0032 0.0024 0.1422 0.0184 29 O :dzz 0.0019 0.0002 0.0091 0.0104 -0.0156 0.0731 -0.0122 Orbital 8 9 10 11 12 13 14 1 C :s -0.0397 0.1269 0.0000 0.0029 -0.4713 -0.3465 0.0000 2 C :s -0.4677 0.4498 0.0000 -0.1012 -2.5643 -1.7657 0.0000 3 C :s -0.1610 0.1918 -0.0000 0.2164 1.1574 0.7892 -0.0000 4 C :s 1.2474 -0.5130 0.0000 2.5076 -3.0054 -0.2365 0.0000 5 C :pz -0.7393 -0.2321 -0.0000 -0.1857 -0.3803 1.2065 -0.0000 6 C :pz -0.8084 0.9242 0.0000 1.0623 0.3934 -0.7702 0.0000 7 C :pz 1.5923 0.0837 0.0000 1.7737 -0.7678 0.8469 0.0000 8 C :dxx -0.0170 0.0124 0.0140 0.0220 0.1508 0.1152 -0.0032 9 C :dyy -0.0170 0.0124 -0.0140 0.0220 0.1508 0.1152 0.0032 10 C :dzz -0.0167 0.0268 0.0000 0.0127 0.1693 0.0883 0.0000 11 C :dxx -0.1980 0.0531 -0.4990 0.0862 1.2585 0.4101 -0.1229 12 C :dyy -0.1980 0.0531 0.4990 0.0862 1.2585 0.4101 0.1229 13 C :dzz 0.1426 0.5672 -0.0000 0.3593 0.4920 1.6563 0.0000 14 C :fxxz 0.0449 -0.0509 -0.0048 -0.0402 -0.0285 0.0716 0.0660 15 C :fyyz 0.0449 -0.0509 0.0048 -0.0402 -0.0285 0.0716 -0.0660 16 C :fzzz 0.0775 -0.0128 0.0000 -0.0326 -0.0365 0.1224 0.0000 17 O :s 0.0245 0.0584 0.0000 0.1967 -0.0356 0.0028 0.0000 18 O :s 0.2825 -0.0296 0.0000 1.0248 -0.1366 -0.0620 0.0000 19 O :s 0.1360 -0.4225 0.0000 1.0582 -0.2173 0.0553 0.0000 20 O :s -1.5244 0.7797 -0.0000 -8.1778 2.2006 -2.5042 -0.0000 21 O :pz -0.6020 -0.3365 -0.0000 -0.0352 -0.1920 0.0690 -0.0000 22 O :pz 0.1715 -0.5103 0.0000 -0.6428 -0.3729 1.1751 0.0000 23 O :pz 0.1251 1.6852 0.0000 2.4771 0.0715 0.5216 0.0000 24 O :dxx 0.0149 -0.0545 -0.0012 0.0805 -0.0167 0.0020 -0.0071 25 O :dyy 0.0149 -0.0545 0.0012 0.0805 -0.0167 0.0020 0.0071 26 O :dzz 0.0079 -0.0317 -0.0000 0.1017 -0.0211 0.0186 -0.0000 27 O :dxx 0.1303 -0.2755 -0.0384 0.8467 -0.1503 0.0706 0.4935 28 O :dyy 0.1303 -0.2755 0.0384 0.8467 -0.1503 0.0706 -0.4935 29 O :dzz 0.0194 -0.3989 -0.0000 0.8447 -0.1800 -0.0990 -0.0000 30 O :fxxz -0.0152 0.0364 0.0008 0.0389 0.0207 -0.0697 -0.0042 31 O :fyyz -0.0152 0.0364 -0.0008 0.0389 0.0207 -0.0697 0.0042 32 O :fzzz -0.0045 0.0426 -0.0000 0.0387 0.0174 -0.0570 -0.0000 Orbital 15 1 C :s -0.1742 2 C :s -0.9204 3 C :s 0.0880 4 C :s 0.0279 5 C :pz -3.2312 6 C :pz 4.4818 7 C :pz 0.5923 8 C :dxx -0.0273 9 C :dyy -0.0273 10 C :dzz 0.0637 11 C :dxx 0.1129 12 C :dyy 0.1129 13 C :dzz 0.1869 14 C :fxxz -0.2164 15 C :fyyz -0.2164 16 C :fzzz -0.4160 17 O :s -0.0615 18 O :s -0.3361 19 O :s -0.1219 20 O :s 0.6568 21 O :pz -0.1289 22 O :pz 0.4923 23 O :pz -0.2412 24 O :dxx -0.0111 25 O :dyy -0.0111 27 O :dxx -0.3020 28 O :dyy -0.3020 29 O :dzz 0.4736 30 O :fxxz -0.0408 31 O :fyyz -0.0408 32 O :fzzz -0.0478 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3643 -0.8029 0.2355 0.2038 -0.0362 -4.2275 1.8211 2 C :px 0.0155 0.1307 1.6385 -0.2143 -0.1035 6.3025 -3.1877 3 C :px 0.0089 -0.3385 -1.4771 -0.5504 0.4538 0.3993 -0.4016 4 C :dxz -0.0163 0.0062 0.0093 0.0039 -0.0198 0.0203 0.1232 5 C :dxz -0.0425 0.0156 0.0188 -0.0065 1.1722 -0.2420 -0.6916 6 C :fxxx -0.0003 -0.0112 -0.1098 0.0202 0.0055 -0.4368 0.1792 7 C :fxyy -0.0003 -0.0112 -0.1098 0.0202 0.0055 -0.4368 0.1792 8 C :fxzz -0.0077 -0.0068 -0.1122 -0.0007 0.0187 -0.4390 0.3382 9 O :px -0.8159 0.4935 0.0055 -0.2651 -0.1387 -0.1722 -0.0243 10 O :px 0.0092 -0.0848 0.0154 -1.4589 0.1064 0.0209 -0.0858 11 O :px -0.0356 0.1927 0.0956 1.6329 -0.7107 0.3330 0.5345 12 O :dxz 0.0056 0.0039 -0.0017 0.0079 -0.0236 0.0026 -0.0023 13 O :dxz 0.0252 0.0088 -0.0286 0.0037 -0.0336 -0.3504 -1.0214 14 O :fxxx -0.0005 0.0066 -0.0023 0.1012 -0.0051 -0.0057 0.0074 15 O :fxyy -0.0005 0.0066 -0.0023 0.1012 -0.0051 -0.0057 0.0074 16 O :fxzz -0.0039 0.0057 0.0009 0.1021 -0.0147 -0.0052 0.0094 Orbital 8 9 10 11 1 C :px 0.0000 -0.1963 -0.1125 -0.1965 2 C :px -0.0000 0.3572 0.3255 3.5724 3 C :px 0.0000 0.1761 0.3100 -0.3919 4 C :dxz -0.0000 0.7261 -0.9370 0.0247 5 C :dxz 0.0000 -0.2132 0.8171 -0.3417 6 C :fxxx -0.2040 -0.0915 -0.1112 -0.4916 7 C :fxyy 0.6120 -0.0915 -0.1112 -0.4916 8 C :fxzz 0.0000 0.2567 0.3090 -0.9823 9 O :px 0.0000 -2.2664 -1.8314 -2.0237 10 O :px -0.0000 3.5006 2.7601 3.4416 11 O :px -0.0000 0.1329 -0.2553 0.3742 12 O :dxz 0.0000 -0.0051 -0.0112 0.0298 13 O :dxz 0.0000 0.4151 0.3488 -0.4439 14 O :fxxx -0.0043 -0.2637 -0.1832 -0.2239 15 O :fxyy 0.0128 -0.2637 -0.1832 -0.2239 16 O :fxzz 0.0000 -0.1914 -0.2421 -0.3193 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3643 -0.8029 0.2355 0.2038 -0.0362 -4.2275 1.8211 2 C :py 0.0155 0.1307 1.6385 -0.2143 -0.1035 6.3025 -3.1877 3 C :py 0.0089 -0.3385 -1.4771 -0.5504 0.4538 0.3993 -0.4016 4 C :dyz -0.0163 0.0062 0.0093 0.0039 -0.0198 0.0203 0.1232 5 C :dyz -0.0425 0.0156 0.0188 -0.0065 1.1722 -0.2420 -0.6916 6 C :fxxy -0.0003 -0.0112 -0.1098 0.0202 0.0055 -0.4368 0.1792 7 C :fyyy -0.0003 -0.0112 -0.1098 0.0202 0.0055 -0.4368 0.1792 8 C :fyzz -0.0077 -0.0068 -0.1122 -0.0007 0.0187 -0.4390 0.3382 9 O :py -0.8159 0.4935 0.0055 -0.2651 -0.1387 -0.1722 -0.0243 10 O :py 0.0092 -0.0848 0.0154 -1.4589 0.1064 0.0209 -0.0858 11 O :py -0.0356 0.1927 0.0956 1.6329 -0.7107 0.3330 0.5345 12 O :dyz 0.0056 0.0039 -0.0017 0.0079 -0.0236 0.0026 -0.0023 13 O :dyz 0.0252 0.0088 -0.0286 0.0037 -0.0336 -0.3504 -1.0214 14 O :fxxy -0.0005 0.0066 -0.0023 0.1012 -0.0051 -0.0057 0.0074 15 O :fyyy -0.0005 0.0066 -0.0023 0.1012 -0.0051 -0.0057 0.0074 16 O :fyzz -0.0039 0.0057 0.0009 0.1021 -0.0147 -0.0052 0.0094 Orbital 8 9 10 11 1 C :py 0.0000 -0.1963 -0.1125 -0.1965 2 C :py -0.0000 0.3572 0.3255 3.5724 3 C :py 0.0000 0.1761 0.3100 -0.3919 4 C :dyz 0.0000 0.7261 -0.9370 0.0247 5 C :dyz 0.0000 -0.2132 0.8171 -0.3417 6 C :fxxy 0.6120 -0.0915 -0.1112 -0.4916 7 C :fyyy -0.2040 -0.0915 -0.1112 -0.4916 8 C :fyzz 0.0000 0.2567 0.3090 -0.9823 9 O :py -0.0000 -2.2664 -1.8314 -2.0237 10 O :py 0.0000 3.5006 2.7601 3.4416 11 O :py -0.0000 0.1329 -0.2553 0.3742 12 O :dyz 0.0000 -0.0051 -0.0112 0.0298 13 O :dyz 0.0000 0.4151 0.3488 -0.4439 14 O :fxxy 0.0128 -0.2637 -0.1832 -0.2239 15 O :fyyy -0.0043 -0.2637 -0.1832 -0.2239 16 O :fyzz 0.0000 -0.1914 -0.2421 -0.3193 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0280 -0.0065 0.2056 1.1640 0.0010 -0.0239 2 C :dxy 0.9981 -0.2458 -0.0612 -0.6155 0.0763 0.0878 3 C :fxyz 0.0096 0.1320 0.9737 -0.1817 0.2165 0.0968 4 O :dxy 0.0024 -0.0142 -0.0102 0.0060 -0.0928 1.1656 5 O :dxy 0.0767 0.9870 -0.2835 0.1130 -0.0048 -0.6168 6 O :fxyz -0.0017 -0.0084 -0.0820 0.0028 1.0049 0.0938 Total CPU time used in SIRIUS : 0.45 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:22:25 2019 Host name : nazare072.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6578 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4755 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 : -113.0438550007142453 Iter. 1: Coupled cluster CC2 energy : -113.0399420999389406 Iter. 2: Coupled cluster CC2 energy : -113.0619660416470253 Iter. 3: Coupled cluster CC2 energy : -113.0793884927372801 Iter. 4: Coupled cluster CC2 energy : -113.0787277728791338 Iter. 5: Coupled cluster CC2 energy : -113.0783122466423265 Iter. 6: Coupled cluster CC2 energy : -113.0785638142130836 Iter. 7: Coupled cluster CC2 energy : -113.0785361649568586 Iter. 8: Coupled cluster CC2 energy : -113.0785213717533395 Iter. 9: Coupled cluster CC2 energy : -113.0785221098388149 Iter. 10: Coupled cluster CC2 energy : -113.0785223802626689 Iter. 11: Coupled cluster CC2 energy : -113.0785228089962970 Iter. 12: Coupled cluster CC2 energy : -113.0785227868800007 Iter. 13: Coupled cluster CC2 energy : -113.0785228638964526 Iter. 14: Coupled cluster CC2 energy : -113.0785228706478165 CC2 energy converged to within 0.10D-07 is -113.078522870648 Final 2-norm of the CC vector function: 1.53160376D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6336592789 Total MP2 energy: -113.0438550007 Total CC2 energy: -113.0785228706 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2379982451 6.4762616877 2 0.3013122410 8.1991231574 3 0.5045454840 13.7293810153 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.840524625584877 @@ 1 2 -112.777210629635462 @@ 1 3 -112.573977386692491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7437 % Double Excitation Contribution : 6.2563 % ||T1||/||T2|| : 3.8709 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 | | -0.672482 | | 3 3 | 1 1 | 97 | | 0.672482 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.113571 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.053991 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.113571 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.053991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193643 Printed all double excitations greater than 0.050025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2703 % Double Excitation Contribution : 10.7297 % ||T1||/||T2|| : 2.8844 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 | | 0.215881 | | 1 1 | 3 3 | 57 | | -0.206723 | | 2 2 | 1 1 | 82 | | 0.615771 | | 3 3 | 1 1 | 97 | | 0.615771 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.118505 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.196951 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.118505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.188966 Printed all double excitations greater than 0.065512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4417 % Double Excitation Contribution : 6.5583 % ||T1||/||T2|| : 3.7746 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 | | 0.898045 | | 1 1 | 2 3 | 56 | | -0.229975 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.061436 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.101364 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.101364 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.063890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.193330 Printed all double excitations greater than 0.051219 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1766320929 4.8064037443 2 0.2038157550 5.5461088168 3 0.4235442133 11.5252243171 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.901890777725185 @@ 1 2 -112.874707115668201 @@ 1 3 -112.654978657381392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3186 % Double Excitation Contribution (+/-): 1.0385 % / 0.6429 % ||T1||/||T2|| : 7.6467 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 | | 0.684833 | | 3 3 | 1 1 | 97 | | 0.684833 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.078011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0202 % Double Excitation Contribution (+/-): 0.3683 % / 1.6115 % ||T1||/||T2|| : 7.0364 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 | | 0.686163 | | 3 3 | 1 1 | 97 | | -0.686163 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.090834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.028141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4115 % Double Excitation Contribution (+/-): 0.5163 % / 1.0721 % ||T1||/||T2|| : 7.8711 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 | | 0.888610 | | 1 1 | 3 3 | 57 | | -0.410091 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.034914 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.044000 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.034914 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.044000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025207 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2330599538 6.3418839460 2 0.4441414786 12.0857044173 3 0.4874424713 13.2639843663 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.845462916876272 @@ 2 2 -112.634381392063347 @@ 2 3 -112.591080399364643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9319 % Double Excitation Contribution : 6.0681 % ||T1||/||T2|| : 3.9344 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 | | 0.947091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.051215 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.067511 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.122140 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.102529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193837 Printed all double excitations greater than 0.049267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5082 % Double Excitation Contribution : 11.4918 % ||T1||/||T2|| : 2.7752 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 | | -0.300992 | | 2 1 | 1 2 | 16 | | 0.857564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 1 | 4 2 | 82 | 0.069045 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.076925 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.191233 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.152288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.188158 Printed all double excitations greater than 0.067799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4999 % Double Excitation Contribution : 6.5001 % ||T1||/||T2|| : 3.7927 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 | | 0.895408 | | 1 2 | 3 1 | 48 | | -0.273854 | | 2 1 | 1 2 | 16 | | 0.212034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.128589 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.108596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193391 Printed all double excitations greater than 0.050991 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1790148468 4.8712417747 2 0.3601160291 9.7992556268 3 0.4524817354 12.3126543498 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.899508023881054 @@ 2 2 -112.718406841593634 @@ 2 3 -112.626041135254368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7062 % Double Excitation Contribution (+/-): 0.3789 % / 0.9149 % ||T1||/||T2|| : 8.7345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.961544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.034286 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.034654 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.045159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1408 % Double Excitation Contribution (+/-): 0.7628 % / 2.0963 % ||T1||/||T2|| : 5.8288 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 | | -0.944537 | | 2 1 | 2 2 | 17 | | 0.202491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.036173 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.057187 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.055339 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.072458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2182 % Double Excitation Contribution (+/-): 0.4657 % / 1.3161 % ||T1||/||T2|| : 7.4244 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 | | 0.907705 | | 1 2 | 3 1 | 48 | | -0.362877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.058623 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.045358 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.051892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026697 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2330599538 6.3418839460 2 0.4441414786 12.0857044173 3 0.4874424713 13.2639843663 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.845462916876272 @@ 3 2 -112.634381392063347 @@ 3 3 -112.591080399364657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9319 % Double Excitation Contribution : 6.0681 % ||T1||/||T2|| : 3.9344 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 | | 0.947091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.051215 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.067511 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.102529 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.122140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193837 Printed all double excitations greater than 0.049267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5082 % Double Excitation Contribution : 11.4918 % ||T1||/||T2|| : 2.7752 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 | | -0.300992 | | 3 1 | 1 2 | 16 | | 0.857564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 2 2 1 | 19 2 | 97 | 0.069045 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.076925 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.152288 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.191233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.188158 Printed all double excitations greater than 0.067799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4999 % Double Excitation Contribution : 6.5001 % ||T1||/||T2|| : 3.7927 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 | | 0.895408 | | 1 3 | 3 1 | 54 | | -0.273854 | | 3 1 | 1 2 | 16 | | 0.212034 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.108596 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.128589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193391 Printed all double excitations greater than 0.050991 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1790148468 4.8712417747 2 0.3601160291 9.7992556268 3 0.4524817354 12.3126543498 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.899508023881040 @@ 3 2 -112.718406841593634 @@ 3 3 -112.626041135254383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7062 % Double Excitation Contribution (+/-): 0.3789 % / 0.9149 % ||T1||/||T2|| : 8.7345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.961544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.045159 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.034286 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.034654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1408 % Double Excitation Contribution (+/-): 0.7628 % / 2.0963 % ||T1||/||T2|| : 5.8288 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 | | -0.944537 | | 3 1 | 2 2 | 17 | | 0.202491 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.036173 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.072458 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.057187 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.055339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2182 % Double Excitation Contribution (+/-): 0.4657 % / 1.3161 % ||T1||/||T2|| : 7.4244 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 | | 0.907705 | | 1 3 | 3 1 | 54 | | -0.362877 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.051892 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.058623 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.045358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026697 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2268068363 6.1717279638 2 0.2379991296 6.4762857574 3 0.6246576412 16.9977990734 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.851716034355533 @@ 4 2 -112.840523741038993 @@ 4 3 -112.453865229482474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5499 % Double Excitation Contribution : 7.4501 % ||T1||/||T2|| : 3.5246 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 | | -0.667816 | | 3 2 | 1 1 | 19 | | 0.667890 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.101094 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.101085 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.101088 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.101097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.192406 Printed all double excitations greater than 0.054590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2077 % Double Excitation Contribution : 8.7923 % ||T1||/||T2|| : 3.2208 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 | | 0.663333 | | 3 2 | 1 1 | 19 | | 0.663313 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.115922 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.108116 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.115926 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.108112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.191005 Printed all double excitations greater than 0.059304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2800 % Double Excitation Contribution : 10.7200 % ||T1||/||T2|| : 2.8859 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 | | 0.651990 | | 3 2 | 2 1 | 20 | | 0.651955 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.126688 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.131626 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.131632 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.126683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.188976 Printed all double excitations greater than 0.065483 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2038145877 5.5460770522 2 0.2249445312 6.1210520641 3 0.6254952744 17.0205922332 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.874708282993879 @@ 4 2 -112.853578339461038 @@ 4 3 -112.453027596248333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0202 % Double Excitation Contribution (+/-): 0.3683 % / 1.6115 % ||T1||/||T2|| : 7.0363 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 | | 0.686186 | | 3 2 | 1 1 | 19 | | 0.686141 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.047419 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.043413 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.047422 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.028141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5691 % Double Excitation Contribution (+/-): 0.4056 % / 2.0254 % ||T1||/||T2|| : 6.3354 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 | | 0.685822 | | 3 2 | 1 1 | 19 | | -0.685807 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.055778 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.047725 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.055781 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.047726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197554 Printed all double excitations greater than 0.031183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4932 % Double Excitation Contribution (+/-): 0.9045 % / 2.6023 % ||T1||/||T2|| : 5.2456 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 | | 0.679062 | | 3 2 | 2 1 | 20 | | 0.679180 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.046816 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.063088 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.046823 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.065670 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.065662 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.063096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196462 Printed all double excitations greater than 0.037453 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 : -113.0785228706478165 Iter. 1: Coupled cluster CCSD energy : -112.9954496390979415 Iter. 2: Coupled cluster CCSD energy : -113.0224208769147083 Iter. 3: Coupled cluster CCSD energy : -113.0309111910821684 Iter. 4: Coupled cluster CCSD energy : -113.0309798885323147 Iter. 5: Coupled cluster CCSD energy : -113.0307079739498732 Iter. 6: Coupled cluster CCSD energy : -113.0304259003456906 Iter. 7: Coupled cluster CCSD energy : -113.0302967985221159 Iter. 8: Coupled cluster CCSD energy : -113.0302924975991345 Iter. 9: Coupled cluster CCSD energy : -113.0302845278939685 Iter. 10: Coupled cluster CCSD energy : -113.0302870803997308 Iter. 11: Coupled cluster CCSD energy : -113.0302853554230751 Iter. 12: Coupled cluster CCSD energy : -113.0302852980651238 Iter. 13: Coupled cluster CCSD energy : -113.0302852050112676 Iter. 14: Coupled cluster CCSD energy : -113.0302851970839555 CCSD energy converged to within 0.10D-07 is -113.030285197084 Final 2-norm of the CC vector function: 3.87196428D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6336592789 Total RSTAR energy: -113.0785228706 Total CCSD energy: -113.0302851971 +--------------------------------------------+ ! 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 0.1996514163 5.4327913958 2 0.3280823126 8.9275738617 3 0.5206739192 14.1682580645 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.830633780826531 @@ 1 2 -112.702202884445143 @@ 1 3 -112.509611277846389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3439 % Double Excitation Contribution : 7.6561 % ||T1||/||T2|| : 3.4730 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 | | -0.667502 | | 3 3 | 1 1 | 97 | | 0.667502 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.131147 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.131147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192191 Printed all double excitations greater than 0.055339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6972 % Double Excitation Contribution : 8.3028 % ||T1||/||T2|| : 3.3233 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 | | 0.298002 | | 1 1 | 3 3 | 57 | | -0.270300 | | 2 2 | 1 1 | 82 | | 0.596725 | | 3 3 | 1 1 | 97 | | 0.596725 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.116107 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.118078 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.116107 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.073546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4079 % Double Excitation Contribution : 9.5921 % ||T1||/||T2|| : 3.0701 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 | | 0.830007 | | 1 1 | 2 3 | 56 | | -0.277836 | | 2 2 | 1 1 | 82 | | -0.197306 | | 3 3 | 1 1 | 97 | | -0.197306 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.084064 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.084064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.190166 Printed all double excitations greater than 0.061942 -------------------------- 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 0.1444277588 3.9300792345 2 0.1730031156 4.7076542471 3 0.4165192730 11.3340659674 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.885857438311177 @@ 1 2 -112.857282081519443 @@ 1 3 -112.613765924123911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5557 % Double Excitation Contribution (+/-): 0.7283 % / 0.7161 % ||T1||/||T2|| : 8.2606 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 | | 0.685508 | | 3 3 | 1 1 | 97 | | 0.685508 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.062101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1557 % Double Excitation Contribution (+/-): 0.2279 % / 1.6164 % ||T1||/||T2|| : 7.2953 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 | | 0.686845 | | 3 3 | 1 1 | 97 | | -0.686845 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.087448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.027161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3179 % Double Excitation Contribution (+/-): 0.2821 % / 1.3999 % ||T1||/||T2|| : 7.6453 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 | | 0.861265 | | 1 1 | 3 3 | 57 | | -0.457763 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.038999 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.038999 | | 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.026740 | | 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.026740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025939 ******************************************************************************* -------------------------- 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 0.2212681336 6.0210121957 2 0.4186617866 11.3923667287 3 0.4621353285 12.5753419796 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.809017063523697 @@ 2 2 -112.611623410503995 @@ 2 3 -112.568149868628069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2480 % Double Excitation Contribution : 5.7520 % ||T1||/||T2|| : 4.0479 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 | | 0.947053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.053520 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.067565 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.106405 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.073466 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.048088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.194163 Printed all double excitations greater than 0.047966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3279 % Double Excitation Contribution : 29.6721 % ||T1||/||T2|| : 1.5395 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 | | -0.322024 | | 2 1 | 1 2 | 16 | | 0.740891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.129597 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.371916 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.164913 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.211070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.167723 Printed all double excitations greater than 0.108944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7610 % Double Excitation Contribution : 11.2390 % ||T1||/||T2|| : 2.8103 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 | | 0.835678 | | 1 2 | 3 1 | 48 | | -0.338009 | | 2 1 | 1 2 | 16 | | 0.241304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.131343 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.079393 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.116268 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.079542 | | 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.069823 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.076805 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.113531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.188426 Printed all double excitations greater than 0.067049 ******************************************************************************* -------------------------- 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 0.1634673309 4.4481723460 2 0.3498417041 9.5196770230 3 0.4198767805 11.4254283951 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.866817866216607 @@ 2 2 -112.680443492982690 @@ 2 3 -112.610408416580370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7009 % Double Excitation Contribution (+/-): 0.2242 % / 1.0750 % ||T1||/||T2|| : 8.7163 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 | | 0.960875 | | 2 1 | 2 3 | 32 | | -0.199067 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.025210 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.040907 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.029964 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.024108 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.023114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1883 % Double Excitation Contribution (+/-): 0.4036 % / 3.4081 % ||T1||/||T2|| : 5.0234 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 | | -0.932631 | | 2 1 | 2 2 | 17 | | 0.200040 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.042151 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.043163 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.046472 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.098225 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.085098 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.049490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196151 Printed all double excitations greater than 0.039047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2716 % Double Excitation Contribution (+/-): 0.3051 % / 2.4233 % ||T1||/||T2|| : 5.9708 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 | | 0.869553 | | 1 2 | 3 1 | 48 | | -0.422925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.045078 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.065191 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.042718 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.045530 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.045556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.033036 ******************************************************************************* -------------------------- 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 0.2212681336 6.0210121957 2 0.4186617866 11.3923667287 3 0.4621353285 12.5753419796 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.809017063523697 @@ 3 2 -112.611623410503995 @@ 3 3 -112.568149868628055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2480 % Double Excitation Contribution : 5.7520 % ||T1||/||T2|| : 4.0479 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 | | 0.947053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.053520 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.067565 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.073466 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.106405 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.048088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.194163 Printed all double excitations greater than 0.047966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3279 % Double Excitation Contribution : 29.6721 % ||T1||/||T2|| : 1.5395 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 | | -0.322024 | | 3 1 | 1 2 | 16 | | 0.740891 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.129597 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.164913 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.371916 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.211070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.167723 Printed all double excitations greater than 0.108944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7610 % Double Excitation Contribution : 11.2390 % ||T1||/||T2|| : 2.8103 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 | | 0.835678 | | 1 3 | 3 1 | 54 | | -0.338009 | | 3 1 | 1 2 | 16 | | 0.241304 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.079393 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.079542 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.116268 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.131343 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.113531 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.076805 | | 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.069823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.188426 Printed all double excitations greater than 0.067049 ******************************************************************************* -------------------------- 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 0.1634673309 4.4481723460 2 0.3498417041 9.5196770230 3 0.4198767805 11.4254283951 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.866817866216621 @@ 3 2 -112.680443492982690 @@ 3 3 -112.610408416580370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7009 % Double Excitation Contribution (+/-): 0.2242 % / 1.0750 % ||T1||/||T2|| : 8.7163 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 | | 0.960875 | | 3 1 | 2 3 | 32 | | -0.199067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.040907 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.029964 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.025210 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.023114 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.024108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1883 % Double Excitation Contribution (+/-): 0.4036 % / 3.4081 % ||T1||/||T2|| : 5.0234 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 | | -0.932631 | | 3 1 | 2 2 | 17 | | 0.200040 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.043163 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.042151 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.098225 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.049490 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.046472 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.085098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196151 Printed all double excitations greater than 0.039047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2716 % Double Excitation Contribution (+/-): 0.3051 % / 2.4233 % ||T1||/||T2|| : 5.9708 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 | | 0.869553 | | 1 3 | 3 1 | 54 | | -0.422925 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.045078 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.042718 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.045530 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.065191 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.045556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.033036 ******************************************************************************* -------------------------- 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 0.1960938024 5.3359837991 2 0.1996515565 5.4327952123 3 0.5643197642 15.3559219204 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.834191394655065 @@ 4 2 -112.830633640575257 @@ 4 3 -112.465965432903388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9654 % Double Excitation Contribution : 8.0346 % ||T1||/||T2|| : 3.3832 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 | | -0.665963 | | 3 2 | 1 1 | 19 | | 0.665963 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.108157 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.108157 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.108157 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.108157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.191797 Printed all double excitations greater than 0.056691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1039 % Double Excitation Contribution : 10.8961 % ||T1||/||T2|| : 2.8597 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 | | 0.655688 | | 3 2 | 1 1 | 19 | | 0.655688 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.135141 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.122512 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.135141 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.122512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.188790 Printed all double excitations greater than 0.066018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7457 % Double Excitation Contribution : 98.2543 % ||T1||/||T2|| : 0.1333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.122796 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.921572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.026425 Printed all double excitations greater than 0.198247 ******************************************************************************* -------------------------- 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 0.1730040706 4.7076802361 2 0.1895623291 5.1582533697 3 0.5199802249 14.1493816825 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.857281126442558 @@ 4 2 -112.840722867954142 @@ 4 3 -112.510304972142492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1558 % Double Excitation Contribution (+/-): 0.2279 % / 1.6163 % ||T1||/||T2|| : 7.2954 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 | | 0.686844 | | 3 2 | 1 1 | 19 | | 0.686845 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.049164 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.038278 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.049164 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.038278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.027161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4102 % Double Excitation Contribution (+/-): 0.2248 % / 2.3650 % ||T1||/||T2|| : 6.1330 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 | | 0.685506 | | 3 2 | 1 1 | 19 | | -0.685506 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.063311 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.045529 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.063311 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.045529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197393 Printed all double excitations greater than 0.032185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6457 % Double Excitation Contribution (+/-): 7.4184 % / 91.9359 % ||T1||/||T2|| : 0.0806 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 | | 0.055622 | | 3 2 | 1 1 | 19 | | -0.055622 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.202729 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.249227 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.881027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.016071 Printed all double excitations greater than 0.199353 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 : -113.0302851970839555 Iter. 1: Coupled cluster CC3 energy : -113.0731068809689077 Iter. 2: Coupled cluster CC3 energy : -113.0671993547944396 Iter. 3: Coupled cluster CC3 energy : -113.0692856151087682 Iter. 4: Coupled cluster CC3 energy : -113.0702996339053499 Iter. 5: Coupled cluster CC3 energy : -113.0702444254563233 Iter. 6: Coupled cluster CC3 energy : -113.0703013284324925 Iter. 7: Coupled cluster CC3 energy : -113.0703105303044822 Iter. 8: Coupled cluster CC3 energy : -113.0703107982097038 Iter. 9: Coupled cluster CC3 energy : -113.0703109297267872 Iter. 10: Coupled cluster CC3 energy : -113.0703108403322119 Iter. 11: Coupled cluster CC3 energy : -113.0703109703221827 Iter. 12: Coupled cluster CC3 energy : -113.0703110189146372 Iter. 13: Coupled cluster CC3 energy : -113.0703110414331576 Iter. 14: Coupled cluster CC3 energy : -113.0703110439116443 CC3 energy converged to within 0.10D-07 is -113.070311043912 Final 2-norm of the CC vector function: 5.42229780D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6336592789 Total RSTAR energy: -113.0302851971 Total CC3 energy: -113.0703110439 +--------------------------------------------+ ! 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= 0.520674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2078786502 5.6566658197 2 0.3273766412 8.9083715657 3 0.4901473183 13.3375869974 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.862432393708019 @@ 1 2 -112.742934402689087 @@ 1 3 -112.580163725622725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5461 % Double Excitation Contribution : 11.4539 % ||T1||/||T2|| : 2.7804 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 | | -0.653665 | | 3 3 | 1 1 | 97 | | 0.653665 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.172448 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.080556 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.172448 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.080556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.188198 Printed all double excitations greater than 0.067687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9110 % Double Excitation Contribution : 20.0890 % ||T1||/||T2|| : 1.9945 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 | | 0.310753 | | 1 1 | 3 3 | 57 | | -0.266094 | | 2 2 | 1 1 | 82 | | 0.541318 | | 3 3 | 1 1 | 97 | | 0.541318 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.189052 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.236956 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.189052 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.115221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.178786 Printed all double excitations greater than 0.089642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.9939 % Double Excitation Contribution : 47.0061 % ||T1||/||T2|| : 1.0618 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 | | 0.620939 | | 1 1 | 2 3 | 56 | | -0.322331 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.182720 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.182720 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.268273 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.268273 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.368717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.145594 Printed all double excitations greater than 0.137122 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= 0.490147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208105 5.662829 2 0.326891 8.895170 3 0.491447 13.372966 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= 0.491447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208102 5.662741 2 0.326906 8.895566 3 0.491399 13.371659 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.578911607200553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6861 % Double Excitation Contribution : 11.3139 % ||T1||/||T2|| : 2.7998 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 | | -0.654202 | | 3 3 | 1 1 | 97 | | 0.654202 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.170913 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.079784 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.170913 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.079784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.188347 Printed all double excitations greater than 0.067272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6521 % Double Excitation Contribution : 19.3479 % ||T1||/||T2|| : 2.0417 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 | | 0.309012 | | 1 1 | 3 3 | 57 | | -0.265709 | | 2 2 | 1 1 | 82 | | 0.545495 | | 3 3 | 1 1 | 97 | | 0.545495 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.185611 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.228958 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.185611 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.115602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.179613 Printed all double excitations greater than 0.087972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1101 % Double Excitation Contribution : 44.8899 % ||T1||/||T2|| : 1.1080 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 | | 0.630581 | | 1 1 | 2 3 | 56 | | -0.331961 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.175701 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.175701 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.270591 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.270592 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.341893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9126 Printed all single excitations greater than 0.148472 Printed all double excitations greater than 0.134000 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= 0.326906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209199 5.692581 2 0.325498 8.857262 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= 0.325498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209209 5.692875 2 0.325495 8.857162 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.744816333262492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3073 % Double Excitation Contribution : 10.6927 % ||T1||/||T2|| : 2.8900 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 | | -0.656579 | | 3 3 | 1 1 | 97 | | 0.656579 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.164047 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.076246 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.164047 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.076246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.189005 Printed all double excitations greater than 0.065399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5473 % Double Excitation Contribution : 16.4527 % ||T1||/||T2|| : 2.2535 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 | | 0.302099 | | 1 1 | 3 3 | 57 | | -0.263982 | | 2 2 | 1 1 | 82 | | 0.561518 | | 3 3 | 1 1 | 97 | | 0.561518 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.170911 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.196742 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.170911 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.115353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.182808 Printed all double excitations greater than 0.081124 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209891 5.711434 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209890 5.711401 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 -112.860420921879310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6467 % Double Excitation Contribution : 10.3533 % ||T1||/||T2|| : 2.9426 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 | | -0.657875 | | 3 3 | 1 1 | 97 | | 0.657875 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.160229 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.074225 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.160229 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.074225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.189364 Printed all double excitations greater than 0.064353 -------------------------- 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= 0.416519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1612189517 4.3869908377 2 0.1865852090 5.0772418112 3 0.4076503571 11.0927304891 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.909092092171434 @@ 1 2 -112.883725834868102 @@ 1 3 -112.662660686860093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6614 % Double Excitation Contribution (+/-): 1.4961 % / 0.8425 % ||T1||/||T2|| : 6.4622 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 | | 0.682575 | | 3 3 | 1 1 | 97 | | 0.682575 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.099028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197648 Printed all double excitations greater than 0.030585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9431 % Double Excitation Contribution (+/-): 0.2573 % / 2.7996 % ||T1||/||T2|| : 5.6314 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 | | 0.682673 | | 3 3 | 1 1 | 97 | | -0.682673 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.128330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6218 % Double Excitation Contribution (+/-): 0.3605 % / 2.0177 % ||T1||/||T2|| : 6.4069 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 | | 0.867537 | | 1 1 | 3 3 | 57 | | -0.432748 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.047072 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.047072 | | 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.036840 | | 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.036840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.030843 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= 0.407650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161189 4.386173 2 0.186593 5.077442 3 0.407738 11.095117 Converged root to diff. -0.000088 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.662572972120785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6728 % Double Excitation Contribution (+/-): 1.4853 % / 0.8419 % ||T1||/||T2|| : 6.4784 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 | | 0.682618 | | 3 3 | 1 1 | 97 | | 0.682618 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.098580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9570 % Double Excitation Contribution (+/-): 0.2570 % / 2.7861 % ||T1||/||T2|| : 5.6447 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 | | 0.682725 | | 3 3 | 1 1 | 97 | | -0.682725 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.127902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6257 % Double Excitation Contribution (+/-): 0.3598 % / 2.0145 % ||T1||/||T2|| : 6.4122 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 | | 0.867569 | | 1 1 | 3 3 | 57 | | -0.432784 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.047008 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.047008 | | 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.036796 | | 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.036796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197611 Printed all double excitations greater than 0.030818 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= 0.186593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160607 4.370349 2 0.186797 5.083006 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= 0.186797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160609 4.370387 2 0.186798 5.083036 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.883512904358113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8927 % Double Excitation Contribution (+/-): 1.2723 % / 0.8351 % ||T1||/||T2|| : 6.8156 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 | | 0.683438 | | 3 3 | 1 1 | 97 | | 0.683438 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.088970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2376 % Double Excitation Contribution (+/-): 0.2546 % / 2.5078 % ||T1||/||T2|| : 5.9330 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 | | 0.683792 | | 3 3 | 1 1 | 97 | | -0.683792 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.118484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033241 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160563 4.369142 Converged root to diff. 0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.909748020418874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9120 % Double Excitation Contribution (+/-): 1.2537 % / 0.8343 % ||T1||/||T2|| : 6.8479 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 | | 0.683510 | | 3 3 | 1 1 | 97 | | 0.683510 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.088092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197901 Printed all double excitations greater than 0.028900 ******************************************************************************* -------------------------- 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= 0.462135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2218133862 6.0358492757 2 0.3770237478 10.2593380569 3 0.4597084083 12.5093021239 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.848497657677839 @@ 2 2 -112.693287296138308 @@ 2 3 -112.610602635570089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6096 % Double Excitation Contribution : 8.3904 % ||T1||/||T2|| : 3.3043 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 | | 0.937540 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.060682 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.075138 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.143727 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.106165 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.061886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191426 Printed all double excitations greater than 0.057933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.0842 % Double Excitation Contribution : 58.9158 % ||T1||/||T2|| : 0.8351 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 | | 0.611337 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.547819 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.274125 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.342685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.128194 Printed all double excitations greater than 0.153513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.2940 % Double Excitation Contribution : 32.7060 % ||T1||/||T2|| : 1.4344 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 | | 0.739014 | | 1 2 | 3 1 | 48 | | -0.316115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.151942 | | 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.158788 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.360594 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.256158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.164066 Printed all double excitations greater than 0.114378 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= 0.459708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221830 6.036308 2 0.377113 10.261768 3 0.459739 12.510133 Converged root to diff. -0.000031 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.610572117756320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6166 % Double Excitation Contribution : 8.3834 % ||T1||/||T2|| : 3.3058 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 | | 0.937573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.060672 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.075126 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.143656 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.106092 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.061800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191433 Printed all double excitations greater than 0.057908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1152 % Double Excitation Contribution : 58.8848 % ||T1||/||T2|| : 0.8356 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 | | 0.611537 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.547633 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.273924 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.342640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.128242 Printed all double excitations greater than 0.153473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.4100 % Double Excitation Contribution : 32.5900 % ||T1||/||T2|| : 1.4382 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 | | 0.739738 | | 1 2 | 3 1 | 48 | | -0.316361 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.152005 | | 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.158591 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.359570 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.255483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.164207 Printed all double excitations greater than 0.114175 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= 0.377113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222382 6.051326 2 0.379943 10.338765 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= 0.379943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222363 6.050804 2 0.379850 10.336255 Converged root to diff. 0.000092 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.690460668216076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8347 % Double Excitation Contribution : 8.1653 % ||T1||/||T2|| : 3.3536 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 | | 0.938575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.060418 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.074921 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.141141 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.103567 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.059591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.191661 Printed all double excitations greater than 0.057150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.0840 % Double Excitation Contribution : 57.9160 % ||T1||/||T2|| : 0.8524 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 | | 0.617843 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.541674 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.266478 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.341942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.129744 Printed all double excitations greater than 0.152205 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223375 6.078336 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223369 6.078174 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.846942265258178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1736 % Double Excitation Contribution : 7.8264 % ||T1||/||T2|| : 3.4318 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 | | 0.940090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.059954 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.074527 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.137075 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.099583 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.056186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.192014 Printed all double excitations greater than 0.055951 ******************************************************************************* -------------------------- 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= 0.419877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1635070219 4.4492523951 2 0.3332383644 9.0678771672 3 0.3878188115 10.5530866847 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.906804021969734 @@ 2 2 -112.737072679512877 @@ 2 3 -112.682492232371558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9934 % Double Excitation Contribution (+/-): 0.3519 % / 1.6547 % ||T1||/||T2|| : 6.9883 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 | | 0.955724 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.038229 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.057762 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.038830 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.041588 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.033602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4193 % Double Excitation Contribution (+/-): 2.2543 % / 12.3264 % ||T1||/||T2|| : 2.4204 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 | | -0.868888 | | 2 1 | 1 3 | 31 | | 0.220547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.082734 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.134080 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.199511 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.214281 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.091644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.184845 Printed all double excitations greater than 0.076369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8687 % Double Excitation Contribution (+/-): 9.4815 % / 51.6498 % ||T1||/||T2|| : 0.7974 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 | | -0.219344 | | 1 2 | 3 1 | 48 | | 0.131832 | | 2 1 | 1 2 | 16 | | -0.530592 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.441461 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.266759 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.468608 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.167761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.124690 Printed all double excitations greater than 0.156373 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= 0.387819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163789 4.456923 2 0.333954 9.087343 3 0.389010 10.585511 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= 0.389010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163780 4.456689 2 0.333930 9.086691 3 0.388972 10.584467 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.681339027949804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0098 % Double Excitation Contribution (+/-): 0.3489 % / 1.6413 % ||T1||/||T2|| : 7.0175 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 | | 0.955892 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.037912 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.057411 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.038506 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.041298 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.033459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7678 % Double Excitation Contribution (+/-): 2.1632 % / 12.0690 % ||T1||/||T2|| : 2.4549 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 | | -0.871586 | | 2 1 | 1 3 | 31 | | 0.216895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.081620 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.131081 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.196695 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.211976 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.091250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.185222 Printed all double excitations greater than 0.075451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8080 % Double Excitation Contribution (+/-): 9.5467 % / 51.6454 % ||T1||/||T2|| : 0.7964 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 | | -0.226986 | | 1 2 | 3 1 | 48 | | 0.135756 | | 2 1 | 1 2 | 16 | | -0.525624 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.439510 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.267734 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.469940 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.169783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.124592 Printed all double excitations greater than 0.156451 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= 0.333930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164245 4.469342 2 0.335080 9.117989 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= 0.335080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164239 4.469171 2 0.335062 9.117506 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.735248864582005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0356 % Double Excitation Contribution (+/-): 0.3443 % / 1.6201 % ||T1||/||T2|| : 7.0644 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 | | 0.956163 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.037400 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.056826 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.038020 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.040854 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.033228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3184 % Double Excitation Contribution (+/-): 2.0216 % / 11.6600 % ||T1||/||T2|| : 2.5118 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 | | -0.875774 | | 2 1 | 1 3 | 31 | | 0.211134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.079856 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.126283 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.192305 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.208153 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.090531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.185815 Printed all double excitations greater than 0.073977 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165552 4.504900 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165547 4.504754 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.904764369796467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1080 % Double Excitation Contribution (+/-): 0.3318 % / 1.5602 % ||T1||/||T2|| : 7.2010 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 | | 0.956893 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.036033 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.055264 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.036552 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.039453 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.032500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.027510 ******************************************************************************* -------------------------- 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= 0.462135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2218133862 6.0358492757 2 0.3770237478 10.2593380569 3 0.4597084083 12.5093021239 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.848497657677839 @@ 3 2 -112.693287296138308 @@ 3 3 -112.610602635570103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6096 % Double Excitation Contribution : 8.3904 % ||T1||/||T2|| : 3.3043 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 | | 0.937540 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.060682 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.075138 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.106165 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.143727 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.061886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191426 Printed all double excitations greater than 0.057933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.0842 % Double Excitation Contribution : 58.9158 % ||T1||/||T2|| : 0.8351 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 | | 0.611337 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.274125 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.547819 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.342685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.128194 Printed all double excitations greater than 0.153513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.2940 % Double Excitation Contribution : 32.7060 % ||T1||/||T2|| : 1.4344 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 | | 0.739014 | | 1 3 | 3 1 | 54 | | -0.316115 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.151942 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.256158 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.360594 | | 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.158788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.164066 Printed all double excitations greater than 0.114378 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= 0.459708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221830 6.036308 2 0.377113 10.261768 3 0.459739 12.510133 Converged root to diff. -0.000031 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.610572117756320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6166 % Double Excitation Contribution : 8.3834 % ||T1||/||T2|| : 3.3058 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 | | 0.937573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.060672 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.075126 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.106092 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.143656 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.061800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191433 Printed all double excitations greater than 0.057908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1152 % Double Excitation Contribution : 58.8848 % ||T1||/||T2|| : 0.8356 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 | | 0.611537 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.273924 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.547633 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.342640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.128242 Printed all double excitations greater than 0.153473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.4100 % Double Excitation Contribution : 32.5900 % ||T1||/||T2|| : 1.4382 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 | | 0.739738 | | 1 3 | 3 1 | 54 | | -0.316361 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.152005 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.255483 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.359570 | | 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.158591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.164207 Printed all double excitations greater than 0.114175 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= 0.377113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222382 6.051326 2 0.379943 10.338765 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= 0.379943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222363 6.050804 2 0.379850 10.336255 Converged root to diff. 0.000092 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.690460668216076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8347 % Double Excitation Contribution : 8.1653 % ||T1||/||T2|| : 3.3536 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 | | 0.938575 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.060418 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.074921 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.103567 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.141141 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.059591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.191661 Printed all double excitations greater than 0.057150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.0840 % Double Excitation Contribution : 57.9160 % ||T1||/||T2|| : 0.8524 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 | | 0.617843 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.266478 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.541674 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.341942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.129744 Printed all double excitations greater than 0.152205 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223375 6.078336 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223369 6.078174 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.846942265258178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1736 % Double Excitation Contribution : 7.8264 % ||T1||/||T2|| : 3.4318 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 | | 0.940090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.059954 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.074527 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.099583 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.137075 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.056186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.192014 Printed all double excitations greater than 0.055951 ******************************************************************************* -------------------------- 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= 0.419877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1635070219 4.4492523951 2 0.3332383644 9.0678771672 3 0.3878188115 10.5530866847 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.906804021969748 @@ 3 2 -112.737072679512877 @@ 3 3 -112.682492232371558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9934 % Double Excitation Contribution (+/-): 0.3519 % / 1.6547 % ||T1||/||T2|| : 6.9883 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 | | 0.955724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.057762 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.038830 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.038229 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.033602 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.041588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4193 % Double Excitation Contribution (+/-): 2.2543 % / 12.3264 % ||T1||/||T2|| : 2.4204 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 | | -0.868888 | | 3 1 | 1 3 | 31 | | 0.220547 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.082734 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.199511 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.091644 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.134080 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.214281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.184845 Printed all double excitations greater than 0.076369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8687 % Double Excitation Contribution (+/-): 9.4815 % / 51.6498 % ||T1||/||T2|| : 0.7974 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 | | -0.219344 | | 1 3 | 3 1 | 54 | | 0.131832 | | 3 1 | 1 2 | 16 | | -0.530592 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.441461 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.167761 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.266759 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.468608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.124690 Printed all double excitations greater than 0.156373 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= 0.387819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163789 4.456923 2 0.333954 9.087343 3 0.389010 10.585511 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= 0.389010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163780 4.456689 2 0.333930 9.086691 3 0.388972 10.584467 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.681339027949804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0098 % Double Excitation Contribution (+/-): 0.3489 % / 1.6413 % ||T1||/||T2|| : 7.0175 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 | | 0.955892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.057411 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.038506 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.037912 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.033459 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.041298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7678 % Double Excitation Contribution (+/-): 2.1632 % / 12.0690 % ||T1||/||T2|| : 2.4549 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 | | -0.871586 | | 3 1 | 1 3 | 31 | | 0.216895 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.081620 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.196695 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.091250 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.131081 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.211976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.185222 Printed all double excitations greater than 0.075451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8080 % Double Excitation Contribution (+/-): 9.5467 % / 51.6454 % ||T1||/||T2|| : 0.7964 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 | | -0.226986 | | 1 3 | 3 1 | 54 | | 0.135756 | | 3 1 | 1 2 | 16 | | -0.525624 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.439510 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.169783 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.267734 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.469940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.124592 Printed all double excitations greater than 0.156451 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= 0.333930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164245 4.469342 2 0.335080 9.117989 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= 0.335080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164239 4.469171 2 0.335062 9.117506 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.735248864582005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0356 % Double Excitation Contribution (+/-): 0.3443 % / 1.6201 % ||T1||/||T2|| : 7.0644 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 | | 0.956163 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.056826 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.038020 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.037400 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.033228 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.040854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3184 % Double Excitation Contribution (+/-): 2.0216 % / 11.6600 % ||T1||/||T2|| : 2.5118 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 | | -0.875774 | | 3 1 | 1 3 | 31 | | 0.211134 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.079856 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.192305 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.090531 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.126283 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.208153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.185815 Printed all double excitations greater than 0.073977 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165552 4.504900 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165547 4.504754 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.904764369796467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1080 % Double Excitation Contribution (+/-): 0.3318 % / 1.5602 % ||T1||/||T2|| : 7.2010 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 | | 0.956893 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.055264 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.036552 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.036033 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.032500 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.039453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.027510 ******************************************************************************* -------------------------- 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= 0.564320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2046900694 5.5699001211 2 0.2075379936 5.6473960817 3 0.4698418142 12.7850461251 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.865620974558780 @@ 4 2 -112.862773050325018 @@ 4 3 -112.600469229676605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9497 % Double Excitation Contribution : 14.0503 % ||T1||/||T2|| : 2.4733 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 | | -0.643714 | | 3 2 | 1 1 | 19 | | 0.643714 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.155028 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.155028 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.155028 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.155028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.185418 Printed all double excitations greater than 0.074967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0173 % Double Excitation Contribution : 16.9827 % ||T1||/||T2|| : 2.2110 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 | | 0.632896 | | 3 2 | 1 1 | 19 | | 0.632896 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.176319 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.162619 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.176319 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.162619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.182228 Printed all double excitations greater than 0.082420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1128 % Double Excitation Contribution : 98.8872 % ||T1||/||T2|| : 0.1061 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 | | 0.038755 | | 3 2 | 1 1 | 19 | | 0.038755 | | 4 1 | 1 3 | 13 | | 0.084503 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.933223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.021098 Printed all double excitations greater than 0.198884 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= 0.469842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205147 5.582340 2 0.208250 5.666783 3 0.474374 12.908364 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= 0.474374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205123 5.581686 2 0.208216 5.665845 3 0.474167 12.902739 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= 0.474167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205125 5.581734 2 0.208218 5.665901 3 0.474176 12.902996 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.596134640728366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6240 % Double Excitation Contribution : 13.3760 % ||T1||/||T2|| : 2.5448 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 | | -0.646298 | | 3 2 | 1 1 | 19 | | 0.646298 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.150156 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.150156 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.150156 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.150156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.186144 Printed all double excitations greater than 0.073146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6780 % Double Excitation Contribution : 16.3220 % ||T1||/||T2|| : 2.2642 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 | | 0.635473 | | 3 2 | 1 1 | 19 | | 0.635473 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.172039 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.158367 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.172039 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.158367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.182951 Printed all double excitations greater than 0.080801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1220 % Double Excitation Contribution : 98.8780 % ||T1||/||T2|| : 0.1065 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 | | 0.037579 | | 3 2 | 1 1 | 19 | | 0.037579 | | 4 1 | 1 3 | 13 | | 0.086051 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.933100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.021185 Printed all double excitations greater than 0.198875 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= 0.208218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206302 5.613757 2 0.209895 5.711537 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= 0.209895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206291 5.613468 2 0.209885 5.711251 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.860426417204465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9899 % Double Excitation Contribution : 12.0101 % ||T1||/||T2|| : 2.7067 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 | | -0.651500 | | 3 2 | 1 1 | 19 | | 0.651500 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.139907 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.139907 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.139907 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.139907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.187606 Printed all double excitations greater than 0.069311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0535 % Double Excitation Contribution : 14.9465 % ||T1||/||T2|| : 2.3855 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 | | 0.640800 | | 3 2 | 1 1 | 19 | | 0.640800 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.162853 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.149302 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.162853 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.149302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.184449 Printed all double excitations greater than 0.077321 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206314 5.614095 Converged root to diff. -0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.863996833459140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9997 % Double Excitation Contribution : 12.0003 % ||T1||/||T2|| : 2.7080 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 | | -0.651534 | | 3 2 | 1 1 | 19 | | 0.651534 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.139843 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.139843 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.139843 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.139843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.187616 Printed all double excitations greater than 0.069283 ******************************************************************************* -------------------------- 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= 0.519980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1865719807 5.0768818485 2 0.1993003142 5.4232374216 3 0.4236920504 11.5292471714 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.883739063252264 @@ 4 2 -112.871010729758154 @@ 4 3 -112.646618993464870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7498 % Double Excitation Contribution (+/-): 0.2583 % / 2.9918 % ||T1||/||T2|| : 5.4560 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 | | 0.681935 | | 3 2 | 1 1 | 19 | | 0.681935 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.074979 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.059548 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.074979 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.059548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196723 Printed all double excitations greater than 0.036056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7464 % Double Excitation Contribution (+/-): 0.2707 % / 3.9829 % ||T1||/||T2|| : 4.7444 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 | | 0.679630 | | 3 2 | 1 1 | 19 | | -0.679630 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.088018 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.065499 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.088018 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.065499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195700 Printed all double excitations greater than 0.041249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1283 % Double Excitation Contribution (+/-): 7.4471 % / 91.4247 % ||T1||/||T2|| : 0.1068 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 | | 0.073653 | | 3 2 | 1 1 | 19 | | -0.073653 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.205365 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.251332 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.885648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.021244 Printed all double excitations greater than 0.198869 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= 0.423692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186593 5.077465 2 0.199740 5.435208 3 0.428401 11.657376 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= 0.428401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186583 5.077171 2 0.199713 5.434462 3 0.428181 11.651399 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= 0.428181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186581 5.077124 2 0.199711 5.434422 3 0.428191 11.651679 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.642119712695887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9238 % Double Excitation Contribution (+/-): 0.2574 % / 2.8188 % ||T1||/||T2|| : 5.6131 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 | | 0.682601 | | 3 2 | 1 1 | 19 | | 0.682601 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.072117 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.056849 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.072117 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.056849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9433 % Double Excitation Contribution (+/-): 0.2684 % / 3.7883 % ||T1||/||T2|| : 4.8632 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 | | 0.680390 | | 3 2 | 1 1 | 19 | | -0.680390 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.085321 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.062901 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.085321 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.062901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195901 Printed all double excitations greater than 0.040282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0942 % Double Excitation Contribution (+/-): 7.4817 % / 91.4241 % ||T1||/||T2|| : 0.1052 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 | | 0.072516 | | 3 2 | 1 1 | 19 | | -0.072516 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.206835 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.251926 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.885488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.020921 Printed all double excitations greater than 0.198903 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= 0.199711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186781 5.082574 2 0.200670 5.460498 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= 0.200670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186786 5.082719 2 0.200674 5.460625 Converged root to diff. -0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.869636779469317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2243 % Double Excitation Contribution (+/-): 0.2547 % / 2.5210 % ||T1||/||T2|| : 5.9183 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 | | 0.683741 | | 3 2 | 1 1 | 19 | | 0.683741 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.066949 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.051994 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.066949 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.051994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197205 Printed all double excitations greater than 0.033321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2927 % Double Excitation Contribution (+/-): 0.2634 % / 3.4439 % ||T1||/||T2|| : 5.0964 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 | | 0.681726 | | 3 2 | 1 1 | 19 | | -0.681726 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.080322 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.058198 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.080322 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.058198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.196258 Printed all double excitations greater than 0.038509 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186795 5.082961 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.883515643320692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2368 % Double Excitation Contribution (+/-): 0.2545 % / 2.5087 % ||T1||/||T2|| : 5.9321 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 | | 0.683787 | | 3 2 | 1 1 | 19 | | 0.683787 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.066738 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.051784 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.066738 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.051784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.033246 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6336592789 Total MP2 energy: -113.0438550007 Total CC2 energy: -113.0785228706 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2379982 | 6.47626 | 52234.577 | 93.74 | | ^1A1 | 2 | 0.3013122 | 8.19912 | 66130.392 | 89.27 | | ^1A1 | 3 | 0.5045455 | 13.72938 | 110734.933 | 93.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1766321 | 4.80640 | 38766.263 | 98.32 | | ^3A1 | 2 | 0.2038158 | 5.54611 | 44732.387 | 98.02 | | ^3A1 | 3 | 0.4235442 | 11.52522 | 92957.209 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2330600 | 6.34188 | 51150.747 | 93.93 | | ^1B1 | 2 | 0.4441415 | 12.08570 | 97477.786 | 88.51 | | ^1B1 | 3 | 0.4874425 | 13.26398 | 106981.256 | 93.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1790148 | 4.87124 | 39289.217 | 98.71 | | ^3B1 | 2 | 0.3601160 | 9.79926 | 79036.332 | 97.14 | | ^3B1 | 3 | 0.4524817 | 12.31265 | 99308.261 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2330600 | 6.34188 | 51150.747 | 93.93 | | ^1B2 | 2 | 0.4441415 | 12.08570 | 97477.786 | 88.51 | | ^1B2 | 3 | 0.4874425 | 13.26398 | 106981.256 | 93.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1790148 | 4.87124 | 39289.217 | 98.71 | | ^3B2 | 2 | 0.3601160 | 9.79926 | 79036.332 | 97.14 | | ^3B2 | 3 | 0.4524817 | 12.31265 | 99308.261 | 98.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2268068 | 6.17173 | 49778.346 | 92.55 | | ^1A2 | 2 | 0.2379991 | 6.47629 | 52234.771 | 91.21 | | ^1A2 | 3 | 0.6246576 | 16.99780 | 137096.504 | 89.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2038146 | 5.54608 | 44732.131 | 98.02 | | ^3A2 | 2 | 0.2249445 | 6.12105 | 49369.618 | 97.57 | | ^3A2 | 3 | 0.6254953 | 17.02059 | 137280.344 | 96.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8405246256 2 ^1A1 -112.7772106296 3 ^1A1 -112.5739773867 1 ^3A1 -112.9018907777 2 ^3A1 -112.8747071157 3 ^3A1 -112.6549786574 1 ^1B1 -112.8454629169 2 ^1B1 -112.6343813921 3 ^1B1 -112.5910803994 1 ^3B1 -112.8995080239 2 ^3B1 -112.7184068416 3 ^3B1 -112.6260411353 1 ^1B2 -112.8454629169 2 ^1B2 -112.6343813921 3 ^1B2 -112.5910803994 1 ^3B2 -112.8995080239 2 ^3B2 -112.7184068416 3 ^3B2 -112.6260411353 1 ^1A2 -112.8517160344 2 ^1A2 -112.8405237410 3 ^1A2 -112.4538652295 1 ^3A2 -112.8747082830 2 ^3A2 -112.8535783395 3 ^3A2 -112.4530275962 Total SCF energy: -112.6336592789 Total RSTAR energy: -113.0785228706 Total CCSD energy: -113.0302851971 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1996514 | 5.43279 | 43818.421 | 92.34 | | ^1A1 | 2 | 0.3280823 | 8.92757 | 72005.744 | 91.70 | | ^1A1 | 3 | 0.5206739 | 14.16826 | 114274.715 | 90.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1444278 | 3.93008 | 31698.229 | 98.56 | | ^3A1 | 2 | 0.1730031 | 4.70765 | 37969.795 | 98.16 | | ^3A1 | 3 | 0.4165193 | 11.33407 | 91415.413 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2212681 | 6.02101 | 48562.742 | 94.25 | | ^1B1 | 2 | 0.4186618 | 11.39237 | 91885.640 | 70.33 | | ^1B1 | 3 | 0.4621353 | 12.57534 | 101426.980 | 88.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1634673 | 4.44817 | 35876.932 | 98.70 | | ^3B1 | 2 | 0.3498417 | 9.51968 | 76781.378 | 96.19 | | ^3B1 | 3 | 0.4198768 | 11.42543 | 92152.301 | 97.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2212681 | 6.02101 | 48562.742 | 94.25 | | ^1B2 | 2 | 0.4186618 | 11.39237 | 91885.640 | 70.33 | | ^1B2 | 3 | 0.4621353 | 12.57534 | 101426.980 | 88.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1634673 | 4.44817 | 35876.932 | 98.70 | | ^3B2 | 2 | 0.3498417 | 9.51968 | 76781.378 | 96.19 | | ^3B2 | 3 | 0.4198768 | 11.42543 | 92152.301 | 97.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1960938 | 5.33598 | 43037.615 | 91.97 | | ^1A2 | 2 | 0.1996516 | 5.43280 | 43818.451 | 89.10 | | ^1A2 | 3 | 0.5643198 | 15.35592 | 123853.871 | 1.75 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1730041 | 4.70768 | 37970.004 | 98.16 | | ^3A2 | 2 | 0.1895623 | 5.15825 | 41604.122 | 97.41 | | ^3A2 | 3 | 0.5199802 | 14.14938 | 114122.467 | 0.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8306337808 2 ^1A1 -112.7022028844 3 ^1A1 -112.5096112778 1 ^3A1 -112.8858574383 2 ^3A1 -112.8572820815 3 ^3A1 -112.6137659241 1 ^1B1 -112.8090170635 2 ^1B1 -112.6116234105 3 ^1B1 -112.5681498686 1 ^3B1 -112.8668178662 2 ^3B1 -112.6804434930 3 ^3B1 -112.6104084166 1 ^1B2 -112.8090170635 2 ^1B2 -112.6116234105 3 ^1B2 -112.5681498686 1 ^3B2 -112.8668178662 2 ^3B2 -112.6804434930 3 ^3B2 -112.6104084166 1 ^1A2 -112.8341913947 2 ^1A2 -112.8306336406 3 ^1A2 -112.4659654329 1 ^3A2 -112.8572811264 2 ^3A2 -112.8407228680 3 ^3A2 -112.5103049721 Total SCF energy: -112.6336592789 Total RSTAR energy: -113.0302851971 Total CC3 energy: -113.0703110439 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2098901 | 5.71140 | 46065.557 | 89.65 | | ^1A1 | 2 | 0.3254947 | 8.85716 | 71437.831 | 83.55 | | ^1A1 | 3 | 0.4913994 | 13.37166 | 107849.709 | 55.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1605630 | 4.36914 | 35239.510 | 97.91 | | ^3A1 | 2 | 0.1867981 | 5.08304 | 40997.452 | 97.24 | | ^3A1 | 3 | 0.4077381 | 11.09512 | 89488.162 | 97.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2233688 | 6.07817 | 49023.780 | 92.17 | | ^1B1 | 2 | 0.3798504 | 10.33625 | 83367.520 | 42.08 | | ^1B1 | 3 | 0.4597389 | 12.51013 | 100901.030 | 67.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1655467 | 4.50475 | 36333.295 | 98.11 | | ^3B1 | 2 | 0.3350622 | 9.11751 | 73537.648 | 86.32 | | ^3B1 | 3 | 0.3889720 | 10.58447 | 85369.489 | 38.81 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2233688 | 6.07817 | 49023.780 | 92.17 | | ^1B2 | 2 | 0.3798504 | 10.33625 | 83367.520 | 42.08 | | ^1B2 | 3 | 0.4597389 | 12.51013 | 100901.030 | 67.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1655467 | 4.50475 | 36333.295 | 98.11 | | ^3B2 | 2 | 0.3350622 | 9.11751 | 73537.648 | 86.32 | | ^3B2 | 3 | 0.3889720 | 10.58447 | 85369.489 | 38.81 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2063142 | 5.61410 | 45280.735 | 88.00 | | ^1A2 | 2 | 0.2098846 | 5.71125 | 46064.351 | 85.05 | | ^1A2 | 3 | 0.4741764 | 12.90300 | 104069.690 | 1.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1867954 | 5.08296 | 40996.851 | 97.24 | | ^3A2 | 2 | 0.2006743 | 5.46062 | 44042.910 | 96.29 | | ^3A2 | 3 | 0.4281913 | 11.65168 | 93977.134 | 1.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8604209219 2 ^1A1 -112.7448163333 3 ^1A1 -112.5789116072 1 ^3A1 -112.9097480204 2 ^3A1 -112.8835129044 3 ^3A1 -112.6625729721 1 ^1B1 -112.8469422653 2 ^1B1 -112.6904606682 3 ^1B1 -112.6105721178 1 ^3B1 -112.9047643698 2 ^3B1 -112.7352488646 3 ^3B1 -112.6813390279 1 ^1B2 -112.8469422653 2 ^1B2 -112.6904606682 3 ^1B2 -112.6105721178 1 ^3B2 -112.9047643698 2 ^3B2 -112.7352488646 3 ^3B2 -112.6813390279 1 ^1A2 -112.8639968335 2 ^1A2 -112.8604264172 3 ^1A2 -112.5961346407 1 ^3A2 -112.8835156433 2 ^3A2 -112.8696367795 3 ^3A2 -112.6421197127 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 17518.318 1812.517 Date and time (Linux) : Wed Oct 9 15:52:38 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 51 minutes 59 seconds Total wall time used in DALTON: 30 minutes 13 seconds Date and time (Linux) : Wed Oct 9 15:52:38 2019 Host name : nazare072.cluster