************************************************************************ *************** 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 15:07:41 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 1.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 0.47151420 Isotope 1 6 : 0.00000000 0.00000000 -0.62848580 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 -0.6284857982 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4715142018 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.323120 0.000000 1.000000 0.000000 IC 2.323120 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 217543.21 MHz ( 7.256460 cm-1) @ Nuclear repulsion energy : 43.636363636364 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 0.00119882 0.00304711 0.01016406 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 0.64 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.18 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 -20.724711 -11.459745 -1.719391 -0.780203 -0.283664 -0.037186 Huckel EWMO eigenvalues for symmetry : 2 -0.865527 -0.157573 Huckel EWMO eigenvalues for symmetry : 3 -0.865527 -0.157573 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:07:41 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 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -108.352246419 6.62D+00 -1.08D+02 5 1 1 0 Virial theorem: -V/T = 1.922489 @ MULPOP C -0.11; O 0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -109.536355308 2.24D+00 -1.18D+00 5 1 1 0 Virial theorem: -V/T = 1.869050 @ MULPOP C -0.99; O 0.99; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -109.660374922 3.00D-01 -1.24D-01 5 1 1 0 Virial theorem: -V/T = 1.896322 @ MULPOP C -1.08; O 1.08; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -109.667200002 8.85D-02 -6.83D-03 5 1 1 0 Virial theorem: -V/T = 1.895875 @ MULPOP C -1.09; O 1.09; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -109.667803162 2.21D-02 -6.03D-04 5 1 1 0 Virial theorem: -V/T = 1.896036 @ MULPOP C -1.12; O 1.12; ----------------------------------------------------------------------------- @ 6 -109.667842302 3.44D-03 -3.91D-05 5 1 1 0 Virial theorem: -V/T = 1.896015 @ MULPOP C -1.12; O 1.12; ----------------------------------------------------------------------------- @ 7 -109.667843173 5.23D-04 -8.71D-07 5 1 1 0 Virial theorem: -V/T = 1.896030 @ MULPOP C -1.12; O 1.12; ----------------------------------------------------------------------------- @ 8 -109.667843193 4.78D-05 -2.01D-08 5 1 1 0 Virial theorem: -V/T = 1.896026 @ MULPOP C -1.12; O 1.12; ----------------------------------------------------------------------------- @ 9 -109.667843193 7.84D-06 -2.13D-10 5 1 1 0 Virial theorem: -V/T = 1.896026 @ MULPOP C -1.12; O 1.12; ----------------------------------------------------------------------------- @ 10 -109.667843193 1.31D-06 -6.14D-12 5 1 1 0 Virial theorem: -V/T = 1.896026 @ MULPOP C -1.12; O 1.12; ----------------------------------------------------------------------------- @ 11 -109.667843193 2.80D-07 -2.27D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -109.667843192917 2.80D-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 -20.72833011 -11.41920794 -1.60789032 -0.74485053 -0.45960993 0.25698775 0.36818332 0.69815782 0.82328828 1.03740646 1.27407816 1.57940633 1.94007211 2.26360509 2.81875911 2.92645010 3.18099108 3.28541098 3.54702117 3.69531481 4.70862165 6.32440958 6.63555663 6.99956153 7.52340356 2 B1 -1.07707589 0.25143580 0.52495708 0.84386185 1.38069522 1.56383394 2.73764459 2.94220403 3.41385185 3.66923290 4.62808125 5.85738579 5.86510091 7.01545214 9.02295953 10.30220852 3 B2 -1.07707589 0.25143580 0.52495708 0.84386185 1.38069522 1.56383394 2.73764459 2.94220403 3.41385185 3.66923290 4.62808125 5.85738579 5.86510091 7.01545214 9.02295953 10.30220852 4 A2 0.82328828 1.94007211 3.18099108 3.69531481 6.63555663 7.52340356 E(LUMO) : 0.25143580 au (symmetry 2) - E(HOMO) : -0.45960993 au (symmetry 1) ------------------------------------------ gap : 0.71104572 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.395 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -109.667843192917 @ Nuclear repulsion: 43.636363636364 @ Electronic energy: -153.304206829281 @ Final gradient norm: 0.000000280015 Date and time (Linux) : Wed Oct 9 15:07:41 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 -0.0042 -0.9684 0.0748 0.0586 -0.0262 -0.1018 0.0223 2 C :s 0.0084 0.0662 -0.7821 -0.4470 -0.6400 -0.2556 -0.1655 3 C :s 0.0078 -0.0013 0.1171 0.1385 0.0042 0.3892 -0.2347 4 C :s -0.0041 -0.0203 0.2617 0.2367 -0.2932 -3.7358 1.8968 5 C :pz -0.0045 -0.0988 -0.6595 -0.7855 0.7615 -0.2368 0.4234 6 C :pz 0.0278 0.1204 0.0851 0.2732 -0.2167 -0.0439 0.1913 7 C :pz 0.0020 0.0342 0.1955 0.2447 -0.0889 -1.4873 -1.8150 8 C :dxx -0.0025 -0.0025 -0.0003 -0.0028 0.0025 0.0598 -0.0792 9 C :dyy -0.0025 -0.0025 -0.0003 -0.0028 0.0025 0.0598 -0.0792 10 C :dzz -0.0007 -0.0131 -0.0463 -0.0440 0.0221 0.0469 -0.0801 11 C :dxx 0.0029 0.0038 -0.0365 -0.0272 0.0187 0.3140 -0.4521 12 C :dyy 0.0029 0.0038 -0.0365 -0.0272 0.0187 0.3140 -0.4521 13 C :dzz 0.0056 0.0098 -0.0464 -0.0027 0.0186 0.2001 -0.7272 14 C :fxxz -0.0034 -0.0071 0.0081 -0.0049 0.0089 0.0046 -0.0249 15 C :fyyz -0.0034 -0.0071 0.0081 -0.0049 0.0089 0.0046 -0.0249 16 C :fzzz -0.0024 -0.0080 0.0017 -0.0078 0.0093 -0.0113 -0.0538 17 O :s -0.9891 0.0499 0.0703 0.0564 -0.0162 0.0216 -0.0595 18 O :s 0.0211 0.0259 -0.8281 0.2811 0.2590 0.2840 -0.0467 19 O :s -0.0168 -0.0050 0.0723 0.0316 -0.0099 -0.2380 -0.0331 20 O :s -0.0279 -0.0654 0.6164 0.4660 -0.0255 3.4427 1.4714 21 O :pz 0.0391 0.0600 0.3859 1.1384 -0.0809 0.2150 -0.1267 22 O :pz -0.0384 -0.0243 -0.0725 -0.1462 0.0462 -0.0383 0.4526 23 O :pz -0.0084 -0.0102 -0.2495 -0.2654 0.1197 0.0836 0.6776 24 O :dxx 0.0004 0.0021 0.0014 0.0076 -0.0047 -0.0230 -0.0018 25 O :dyy 0.0004 0.0021 0.0014 0.0076 -0.0047 -0.0230 -0.0018 26 O :dzz -0.0045 -0.0091 -0.0161 -0.0211 0.0139 -0.0217 -0.0035 27 O :dxx -0.0016 -0.0031 0.0065 0.0011 0.0021 -0.2072 -0.0216 28 O :dyy -0.0016 -0.0031 0.0065 0.0011 0.0021 -0.2072 -0.0216 29 O :dzz 0.0002 -0.0045 -0.0146 -0.0065 0.0103 -0.2202 -0.1683 30 O :fxxz 0.0010 -0.0035 -0.0034 -0.0056 0.0059 0.0040 -0.0139 31 O :fyyz 0.0010 -0.0035 -0.0034 -0.0056 0.0059 0.0040 -0.0139 Orbital 8 9 10 11 12 13 14 1 C :s 0.1654 0.0000 0.2015 -0.3331 -0.2549 -0.0000 -0.1685 2 C :s 0.9438 0.0000 1.0463 -1.9405 -0.8257 -0.0000 -0.1344 3 C :s 0.8888 0.0000 -1.6354 0.6125 -2.8124 -0.0000 -6.5918 4 C :s -1.8258 -0.0000 3.0643 -2.1624 0.1968 0.0000 0.5802 5 C :pz 0.6100 -0.0000 0.1744 0.2836 -1.8379 0.0000 -0.2655 6 C :pz -2.6193 -0.0000 -0.1476 1.0664 3.6459 -0.0000 1.9597 7 C :pz -1.0011 -0.0000 1.8371 0.6869 -0.1518 0.0000 0.2574 8 C :dxx 0.0464 -0.0097 -0.1253 0.2238 -0.1508 0.0476 -0.2561 9 C :dyy 0.0464 0.0097 -0.1253 0.2238 -0.1508 -0.0476 -0.2561 10 C :dzz -0.1210 0.0000 0.0065 0.3281 -0.0614 0.0000 0.2308 11 C :dxx 0.4255 -0.5326 -0.8113 1.1057 -1.7996 0.4578 -1.6818 12 C :dyy 0.4255 0.5326 -0.8113 1.1057 -1.7996 -0.4578 -1.6818 13 C :dzz -0.0875 -0.0000 0.5296 2.1402 -0.0869 0.0000 -0.1505 14 C :fxxz 0.1331 -0.0573 0.0105 0.0049 -0.1792 0.1137 -0.0736 15 C :fyyz 0.1331 0.0573 0.0105 0.0049 -0.1792 -0.1137 -0.0736 16 C :fzzz 0.0611 -0.0000 0.1352 0.0820 -0.0850 0.0000 0.1840 17 O :s 0.1488 0.0000 -0.0269 -0.0716 -0.6088 0.0000 -0.2653 18 O :s 0.3968 -0.0000 0.3241 -0.2322 -2.3787 0.0000 -1.0684 19 O :s 0.3360 0.0000 0.3137 -0.4992 -1.5359 -0.0000 -1.5028 20 O :s -0.0655 -0.0000 -4.7364 -1.7216 12.9514 -0.0000 10.0859 21 O :pz -0.3561 0.0000 0.0505 -0.0718 0.0282 0.0000 -0.8155 22 O :pz -0.3921 -0.0000 -0.8129 -1.1400 -1.4680 -0.0000 -1.3903 23 O :pz 2.9502 0.0000 -1.4919 -0.3083 -3.5645 -0.0000 -4.4769 24 O :dxx 0.0035 -0.0164 0.0345 -0.0485 -0.0898 -0.0057 -0.1183 25 O :dyy 0.0035 0.0164 0.0345 -0.0485 -0.0898 0.0057 -0.1183 26 O :dzz 0.0208 0.0000 0.0606 0.0252 -0.0453 0.0000 -0.0144 27 O :dxx 0.1645 0.0648 0.2938 -0.3626 -1.1575 -0.7615 -1.3686 28 O :dyy 0.1645 -0.0648 0.2938 -0.3626 -1.1575 0.7615 -1.3686 29 O :dzz -0.2009 0.0000 0.7109 0.0065 -0.9376 0.0000 1.1480 30 O :fxxz 0.0473 -0.0102 0.0134 0.0645 0.0491 0.0547 -0.0432 31 O :fyyz 0.0473 0.0102 0.0134 0.0645 0.0491 -0.0547 -0.0432 32 O :fzzz 0.0849 0.0000 -0.0056 0.0015 0.0022 -0.0000 -0.2061 Orbital 15 1 C :s -0.3786 2 C :s -1.1504 3 C :s 2.4496 4 C :s -1.3142 5 C :pz 0.2975 6 C :pz 1.2867 7 C :pz -1.4343 8 C :dxx -0.0265 9 C :dyy -0.0265 10 C :dzz 0.2633 11 C :dxx -0.0634 12 C :dyy -0.0634 13 C :dzz -0.8928 14 C :fxxz -0.2242 15 C :fyyz -0.2242 16 C :fzzz -0.4387 17 O :s 0.1272 18 O :s 1.1660 19 O :s -1.4632 20 O :s 7.3074 21 O :pz -0.8502 22 O :pz 3.4843 23 O :pz -0.0673 24 O :dxx -0.1323 25 O :dyy -0.1323 26 O :dzz -0.1653 27 O :dxx -1.0869 28 O :dyy -1.0869 29 O :dzz -1.8152 30 O :fxxz -0.0908 31 O :fyyz -0.0908 32 O :fzzz -0.0809 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.8739 -0.0693 -0.3845 -0.0068 0.1553 -2.1449 -2.3632 2 C :px -0.2828 0.3494 -2.5792 -0.2169 -4.1777 6.4874 2.6243 3 C :px -0.2614 -1.6347 -0.5071 -1.7924 -0.6633 0.6231 -0.1514 4 C :dxz 0.0802 0.0514 -0.1673 -0.1059 -0.2716 0.4403 0.5426 5 C :dxz 0.0536 -0.1804 -0.4569 -1.2699 -2.4826 0.5956 -0.6531 6 C :fxxx 0.0078 -0.0410 0.1308 -0.0310 0.1728 -0.3957 -0.3129 7 C :fxyy 0.0078 -0.0410 0.1308 -0.0310 0.1728 -0.3957 -0.3129 8 C :fxzz 0.0278 -0.0481 0.0806 -0.1344 -0.0498 -0.3141 -0.3154 9 O :px 0.9200 0.3114 0.0986 -0.5737 0.0967 -0.0726 1.1774 10 O :px -0.2093 -0.0612 0.3823 0.2132 2.9269 -0.5999 -1.4449 11 O :px -0.2422 0.7282 2.5150 2.9590 2.3200 -1.8629 1.1235 12 O :dxz -0.0433 0.0023 0.0002 0.0170 -0.0681 0.1472 0.0872 13 O :dxz 0.0113 -0.0063 -0.3018 -0.2771 -0.3019 1.1068 -0.9982 14 O :fxxx 0.0001 0.0062 0.0038 0.0176 -0.1100 0.0043 0.1197 15 O :fxyy 0.0001 0.0062 0.0038 0.0176 -0.1100 0.0043 0.1197 16 O :fxzz 0.0094 -0.0023 0.0493 0.0085 -0.0751 -0.1587 0.0148 Orbital 8 9 10 11 1 C :px -0.0000 0.4226 -1.2708 -0.7317 2 C :px 0.0000 -0.8725 -6.1477 0.4941 3 C :px 0.0000 -0.5161 0.5491 0.0990 4 C :dxz 0.0000 0.0218 -0.5498 0.1397 5 C :dxz 0.0000 -1.4320 -1.1509 -0.8057 6 C :fxxx -0.2048 0.0660 0.7962 -0.3747 7 C :fxyy 0.6143 0.0660 0.7962 -0.3747 8 C :fxzz -0.0000 -1.0696 0.4111 0.0114 9 O :px 0.0000 -0.9223 -0.5414 -4.0616 10 O :px -0.0000 3.1137 2.8403 6.4020 11 O :px -0.0000 1.0132 1.6407 1.5630 12 O :dxz 0.0000 -0.1165 -0.0381 -0.0741 13 O :dxz 0.0000 0.4263 -0.9686 -0.8939 14 O :fxxx 0.0015 -0.0622 -0.0756 -0.2953 15 O :fxyy -0.0044 -0.0622 -0.0756 -0.2953 16 O :fxzz -0.0000 -0.1559 0.0234 -0.5261 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.8739 -0.0693 -0.3845 -0.0068 0.1553 -2.1449 -2.3632 2 C :py -0.2828 0.3494 -2.5792 -0.2169 -4.1777 6.4874 2.6243 3 C :py -0.2614 -1.6347 -0.5071 -1.7924 -0.6633 0.6231 -0.1514 4 C :dyz 0.0802 0.0514 -0.1673 -0.1059 -0.2716 0.4403 0.5426 5 C :dyz 0.0536 -0.1804 -0.4569 -1.2699 -2.4826 0.5956 -0.6531 6 C :fxxy 0.0078 -0.0410 0.1308 -0.0310 0.1728 -0.3957 -0.3129 7 C :fyyy 0.0078 -0.0410 0.1308 -0.0310 0.1728 -0.3957 -0.3129 8 C :fyzz 0.0278 -0.0481 0.0806 -0.1344 -0.0498 -0.3141 -0.3154 9 O :py 0.9200 0.3114 0.0986 -0.5737 0.0967 -0.0726 1.1774 10 O :py -0.2093 -0.0612 0.3823 0.2132 2.9269 -0.5999 -1.4449 11 O :py -0.2422 0.7282 2.5150 2.9590 2.3200 -1.8629 1.1235 12 O :dyz -0.0433 0.0023 0.0002 0.0170 -0.0681 0.1472 0.0872 13 O :dyz 0.0113 -0.0063 -0.3018 -0.2771 -0.3019 1.1068 -0.9982 14 O :fxxy 0.0001 0.0062 0.0038 0.0176 -0.1100 0.0043 0.1197 15 O :fyyy 0.0001 0.0062 0.0038 0.0176 -0.1100 0.0043 0.1197 16 O :fyzz 0.0094 -0.0023 0.0493 0.0085 -0.0751 -0.1587 0.0148 Orbital 8 9 10 11 1 C :py -0.0000 0.4226 -1.2708 -0.7317 2 C :py -0.0000 -0.8725 -6.1477 0.4941 3 C :py -0.0000 -0.5161 0.5491 0.0990 4 C :dyz -0.0000 0.0218 -0.5498 0.1397 5 C :dyz -0.0000 -1.4320 -1.1509 -0.8057 6 C :fxxy 0.6143 0.0660 0.7962 -0.3747 7 C :fyyy -0.2048 0.0660 0.7962 -0.3747 8 C :fyzz 0.0000 -1.0696 0.4111 0.0114 9 O :py -0.0000 -0.9223 -0.5414 -4.0616 10 O :py 0.0000 3.1137 2.8403 6.4020 11 O :py 0.0000 1.0132 1.6407 1.5630 12 O :dyz -0.0000 -0.1165 -0.0381 -0.0741 13 O :dyz -0.0000 0.4263 -0.9686 -0.8939 14 O :fxxy -0.0044 -0.0622 -0.0756 -0.2953 15 O :fyyy 0.0015 -0.0622 -0.0756 -0.2953 16 O :fyzz 0.0000 -0.1559 0.0234 -0.5261 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy 0.0194 -0.0952 -0.6638 -1.1859 -0.5365 -1.5878 2 C :dxy 1.0652 -0.9157 0.6373 -0.4147 -0.4044 -0.2366 3 C :fxyz 0.1145 -0.2274 0.9110 -1.4424 -0.3168 -1.1038 4 O :dxy 0.0328 0.0115 -0.0596 -0.0460 -0.9418 0.8080 5 O :dxy -0.1297 1.5230 -0.4888 1.7310 1.1996 1.1822 6 O :fxyz 0.0205 -0.1095 0.1559 -0.1588 -0.8291 -1.4355 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:07:41 2019 Host name : nazare072.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.7283 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4192 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 : -109.9645088198212193 Iter. 1: Coupled cluster CC2 energy : -109.9644987869530155 Iter. 2: Coupled cluster CC2 energy : -109.9655488469715863 Iter. 3: Coupled cluster CC2 energy : -109.9656377214081573 Iter. 4: Coupled cluster CC2 energy : -109.9656059553120144 Iter. 5: Coupled cluster CC2 energy : -109.9656062315724796 Iter. 6: Coupled cluster CC2 energy : -109.9656073501023599 Iter. 7: Coupled cluster CC2 energy : -109.9656073320159777 Iter. 8: Coupled cluster CC2 energy : -109.9656073134229501 Iter. 9: Coupled cluster CC2 energy : -109.9656073168551416 CC2 energy converged to within 0.10D-07 is -109.965607316855 Final 2-norm of the CC vector function: 2.53033079D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.6678431929 Total MP2 energy: -109.9645088198 Total CC2 energy: -109.9656073169 +--------------------------------------------+ ! 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. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4527207888 12.3191593238 2 0.5565207168 15.1436990454 3 0.6346786936 17.2704857808 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.512886528056100 @@ 1 2 -109.409086600065507 @@ 1 3 -109.330928623278893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3223 % Double Excitation Contribution : 2.6777 % ||T1||/||T2|| : 6.0287 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 | | 0.982595 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.058521 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.070311 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.040153 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.042154 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.042154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197304 Printed all double excitations greater than 0.032727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0490 % Double Excitation Contribution : 1.9510 % ||T1||/||T2|| : 7.0891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.968341 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.087855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1382 % Double Excitation Contribution : 3.8618 % ||T1||/||T2|| : 4.9895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.958444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.067687 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.064797 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.053083 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.045360 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.048199 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.045360 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.048199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196100 Printed all double excitations greater than 0.039303 -------------------------- 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. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4258019833 11.5866613660 2 0.4846279418 13.1873971236 3 0.5983043441 16.2806893807 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.539805333516227 @@ 1 2 -109.480979375042025 @@ 1 3 -109.367302972793794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4008 % Double Excitation Contribution (+/-): 0.1423 % / 0.4569 % ||T1||/||T2|| : 12.8797 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 | | 0.927848 | | 1 1 | 2 3 | 56 | | -0.339027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.028332 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.019751 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.015642 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.018578 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.018578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5327 % Double Excitation Contribution (+/-): 0.0972 % / 0.3700 % ||T1||/||T2|| : 14.5951 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 | | 0.343360 | | 1 1 | 2 3 | 56 | | 0.926514 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032161 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.018665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8371 % Double Excitation Contribution (+/-): 0.3873 % / 0.7756 % ||T1||/||T2|| : 9.2192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.973863 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.030839 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | 0.024469 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.022193 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.023430 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.022193 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.023430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021567 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4314742524 11.7410116575 2 0.6278276354 17.0840590046 3 0.6587601406 17.9257752884 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.534133064499883 @@ 2 2 -109.337779681452162 @@ 2 3 -109.306847176244091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9552 % Double Excitation Contribution : 3.0448 % ||T1||/||T2|| : 5.6430 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 | | 0.980511 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072656 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.096529 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.042721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9501 % Double Excitation Contribution : 4.0499 % ||T1||/||T2|| : 4.8674 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 | | 0.961497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.056284 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.055587 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.054250 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.066461 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.058641 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.048312 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.052676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195908 Printed all double excitations greater than 0.040249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8452 % Double Excitation Contribution : 2.1548 % ||T1||/||T2|| : 6.7386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.971074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.046215 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.034959 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.036223 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.037109 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.034648 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.031318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197834 Printed all double excitations greater than 0.029358 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3890607336 10.5868811034 2 0.5966430537 16.2354833702 3 0.6205955095 16.8872628487 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.576546583240770 @@ 2 2 -109.368964263164386 @@ 2 3 -109.345011807329414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5046 % Double Excitation Contribution (+/-): 0.0974 % / 0.3980 % ||T1||/||T2|| : 14.1718 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 | | 0.965392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016328 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030796 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.014594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4270 % Double Excitation Contribution (+/-): 0.1290 % / 0.4440 % ||T1||/||T2|| : 13.1730 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 | | -0.206893 | | 2 1 | 2 3 | 32 | | 0.928760 | | 2 1 | 3 3 | 33 | | -0.276622 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.023742 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.021817 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.017018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5904 % Double Excitation Contribution (+/-): 0.4205 % / 0.9890 % ||T1||/||T2|| : 8.3633 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 | | 0.968963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.027976 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (+) 1749 | -0.024408 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.026487 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | -0.031570 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.030536 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.024099 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.026321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198585 Printed all double excitations greater than 0.023745 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4314742524 11.7410116575 2 0.6278276354 17.0840590046 3 0.6587601406 17.9257752884 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.534133064499883 @@ 3 2 -109.337779681452162 @@ 3 3 -109.306847176244062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9552 % Double Excitation Contribution : 3.0448 % ||T1||/||T2|| : 5.6430 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 | | 0.980511 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072656 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.096529 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.042721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9501 % Double Excitation Contribution : 4.0499 % ||T1||/||T2|| : 4.8674 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 | | 0.961497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.056284 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.048312 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.052676 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.055587 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.054250 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.066461 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.058641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195908 Printed all double excitations greater than 0.040249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8452 % Double Excitation Contribution : 2.1548 % ||T1||/||T2|| : 6.7386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.971074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.034959 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.046215 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.036223 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.037109 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.034648 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.031318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197834 Printed all double excitations greater than 0.029358 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3890607336 10.5868811034 2 0.5966430537 16.2354833702 3 0.6205955095 16.8872628487 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.576546583240770 @@ 3 2 -109.368964263164372 @@ 3 3 -109.345011807329414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5046 % Double Excitation Contribution (+/-): 0.0974 % / 0.3980 % ||T1||/||T2|| : 14.1718 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 | | 0.965392 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016328 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030796 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.014594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4270 % Double Excitation Contribution (+/-): 0.1290 % / 0.4440 % ||T1||/||T2|| : 13.1730 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 | | -0.206893 | | 3 1 | 2 3 | 32 | | 0.928760 | | 3 1 | 3 3 | 33 | | -0.276622 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.023742 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.021817 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.017018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5904 % Double Excitation Contribution (+/-): 0.4205 % / 0.9890 % ||T1||/||T2|| : 8.3633 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 | | 0.968963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.027976 | | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.024099 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.026321 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (+) 1764 | -0.024408 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.026487 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | -0.031570 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.030536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198585 Printed all double excitations greater than 0.023745 ******************************************************************************* -------------------------- 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. 13 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8953504138 24.3637241125 2 0.9633805219 26.2149175228 3 0.9657356046 26.2790025820 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.070256903054400 @@ 4 2 -109.002226794917249 @@ 4 3 -108.999871712257004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1695 % Double Excitation Contribution : 2.8305 % ||T1||/||T2|| : 5.8591 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 | | 0.983167 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.073505 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.050563 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | 0.042683 | | 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | -0.037754 | | 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | -0.046752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1200 % Double Excitation Contribution : 3.8800 % ||T1||/||T2|| : 4.9772 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 | | 0.681981 | | 3 2 | 1 1 | 19 | | 0.681981 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.050579 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | 0.050579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196082 Printed all double excitations greater than 0.039396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3862 % Double Excitation Contribution : 3.6138 % ||T1||/||T2|| : 5.1644 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 | | 0.681476 | | 3 2 | 1 1 | 19 | | -0.681476 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.038265 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.050488 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.050488 | | 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.038265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196353 Printed all double excitations greater than 0.038020 ******************************************************************************* -------------------------- 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. 13 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8616540371 23.4467990590 2 0.9565027023 26.0277625310 3 0.9659480210 26.2847827270 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.103953279777173 @@ 4 2 -109.009104614525768 @@ 4 3 -108.999659295829630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5548 % Double Excitation Contribution (+/-): 0.0943 % / 0.3509 % ||T1||/||T2|| : 14.9540 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 | | 0.976854 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.017190 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.021881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199554 Printed all double excitations greater than 0.013345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7746 % Double Excitation Contribution (+/-): 0.3778 % / 0.8477 % ||T1||/||T2|| : 8.9780 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 | | 0.672821 | | 3 2 | 1 1 | 19 | | 0.672821 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.024555 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.024555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6292 % Double Excitation Contribution (+/-): 0.4163 % / 0.9545 % ||T1||/||T2|| : 8.4822 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 | | 0.689194 | | 3 2 | 1 1 | 19 | | -0.689194 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.025524 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.025524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023417 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 : -109.9656073168551416 Iter. 1: Coupled cluster CCSD energy : -109.9734322142799243 Iter. 2: Coupled cluster CCSD energy : -109.9769761883747776 Iter. 3: Coupled cluster CCSD energy : -109.9769108563668993 Iter. 4: Coupled cluster CCSD energy : -109.9768864063463809 Iter. 5: Coupled cluster CCSD energy : -109.9768898821449170 Iter. 6: Coupled cluster CCSD energy : -109.9768892347068885 Iter. 7: Coupled cluster CCSD energy : -109.9768892075207987 Iter. 8: Coupled cluster CCSD energy : -109.9768892354501304 Iter. 9: Coupled cluster CCSD energy : -109.9768892304549013 CCSD energy converged to within 0.10D-07 is -109.976889230455 Final 2-norm of the CC vector function: 3.37091400D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.6678431929 Total RSTAR energy: -109.9656073169 Total CCSD energy: -109.9768892305 +--------------------------------------------+ ! 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 0.4513696099 12.2823918757 2 0.5517811553 15.0147290157 3 0.6400816979 17.4175090078 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.525519620554448 @@ 1 2 -109.425108075190380 @@ 1 3 -109.336807532536227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3160 % Double Excitation Contribution : 3.6840 % ||T1||/||T2|| : 5.1132 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 | | 0.977457 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.064062 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089725 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.048206 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.044377 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.045078 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.045078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196281 Printed all double excitations greater than 0.038387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7882 % Double Excitation Contribution : 3.2118 % ||T1||/||T2|| : 5.4895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.964608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.042922 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.119930 | | 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | 0.042377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196762 Printed all double excitations greater than 0.035843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9045 % Double Excitation Contribution : 4.0955 % ||T1||/||T2|| : 4.8391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.959488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.064151 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.068610 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.059741 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.044302 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.044302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040475 -------------------------- 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 0.4255976090 11.5811000573 2 0.4841635566 13.1747605593 3 0.6012686225 16.3613515011 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.551291621455306 @@ 1 2 -109.492725673846792 @@ 1 3 -109.375620607922215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2228 % Double Excitation Contribution (+/-): 0.1379 % / 0.6392 % ||T1||/||T2|| : 11.2992 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 | | 0.931632 | | 1 1 | 2 3 | 56 | | -0.325819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035017 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.021639 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.019012 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.020772 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.020772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3525 % Double Excitation Contribution (+/-): 0.0919 % / 0.5556 % ||T1||/||T2|| : 12.3869 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 | | 0.328360 | | 1 1 | 2 3 | 56 | | 0.930760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041681 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.023848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8221 % Double Excitation Contribution (+/-): 0.3566 % / 0.8213 % ||T1||/||T2|| : 9.1596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.972034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.028389 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | 0.026182 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | 0.029399 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.022447 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.022447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021706 ******************************************************************************* -------------------------- 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 0.4277812451 11.6405198179 2 0.6328727157 17.2213426231 3 0.6571597082 17.8822253058 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.549107985366646 @@ 2 2 -109.344016514746983 @@ 2 3 -109.319729522303831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4958 % Double Excitation Contribution : 4.5042 % ||T1||/||T2|| : 4.6045 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 | | 0.972892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.083741 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.125899 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.049590 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.044895 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.051341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7520 % Double Excitation Contribution : 4.2480 % ||T1||/||T2|| : 4.7477 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 | | 0.956493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.068786 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.050496 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.051261 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.060852 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.056600 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.041435 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.048379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195706 Printed all double excitations greater than 0.041221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9587 % Double Excitation Contribution : 3.0413 % ||T1||/||T2|| : 5.6463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.965069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.056593 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.039896 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.040546 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.047394 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.042631 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.041585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034878 ******************************************************************************* -------------------------- 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 0.3877525663 10.5512840601 2 0.5947191021 16.1831299830 3 0.6248445720 17.0028857208 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.589136664149891 @@ 2 2 -109.382170128401938 @@ 2 3 -109.352044658432291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2778 % Double Excitation Contribution (+/-): 0.0919 % / 0.6303 % ||T1||/||T2|| : 11.7246 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 | | 0.965113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022853 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.042603 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.017466 | | 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.016996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1625 % Double Excitation Contribution (+/-): 0.1261 % / 0.7114 % ||T1||/||T2|| : 10.8816 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 | | -0.200355 | | 2 1 | 2 3 | 32 | | 0.928954 | | 2 1 | 3 3 | 33 | | -0.276607 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.032307 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.031644 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.021217 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.020568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5699 % Double Excitation Contribution (+/-): 0.3602 % / 1.0698 % ||T1||/||T2|| : 8.3022 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 | | 0.966631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.034677 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.024439 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | -0.029328 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.029964 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.024421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023917 ******************************************************************************* -------------------------- 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 0.4277812451 11.6405198179 2 0.6328727157 17.2213426231 3 0.6571597082 17.8822253058 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.549107985366646 @@ 3 2 -109.344016514746983 @@ 3 3 -109.319729522303831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4958 % Double Excitation Contribution : 4.5042 % ||T1||/||T2|| : 4.6045 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 | | 0.972892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.083741 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.125899 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.049590 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.044895 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.051341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7520 % Double Excitation Contribution : 4.2480 % ||T1||/||T2|| : 4.7477 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 | | 0.956493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.068786 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.041435 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.048379 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.050496 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.051261 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.060852 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.056600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195706 Printed all double excitations greater than 0.041221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9587 % Double Excitation Contribution : 3.0413 % ||T1||/||T2|| : 5.6463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.965069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.039896 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.056593 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.040546 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.047394 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.042631 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.041585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034878 ******************************************************************************* -------------------------- 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 0.3877525663 10.5512840601 2 0.5947191021 16.1831299830 3 0.6248445720 17.0028857208 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.589136664149876 @@ 3 2 -109.382170128401910 @@ 3 3 -109.352044658432277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2778 % Double Excitation Contribution (+/-): 0.0919 % / 0.6303 % ||T1||/||T2|| : 11.7246 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 | | 0.965113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022853 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.042603 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.017466 | | 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.016996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1625 % Double Excitation Contribution (+/-): 0.1261 % / 0.7114 % ||T1||/||T2|| : 10.8816 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 | | -0.200355 | | 3 1 | 2 3 | 32 | | 0.928954 | | 3 1 | 3 3 | 33 | | -0.276607 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.032307 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.031644 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.021217 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.020568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5699 % Double Excitation Contribution (+/-): 0.3602 % / 1.0698 % ||T1||/||T2|| : 8.3022 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 | | 0.966631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.034677 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.024421 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.024439 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | -0.029328 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.029964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023917 ******************************************************************************* -------------------------- 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 0.8833725783 24.0377906298 2 0.9585873260 26.0844880266 3 0.9646178984 26.2485882492 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.093516652112470 @@ 4 2 -109.018301904455825 @@ 4 3 -109.012271332052791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0069 % Double Excitation Contribution : 7.9931 % ||T1||/||T2|| : 3.3928 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 | | 0.956084 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.153939 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.070472 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.077441 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.070472 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.077441 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.065620 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | 0.064130 | | 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | -0.058606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3214 % Double Excitation Contribution : 7.6786 % ||T1||/||T2|| : 3.4674 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 | | 0.663918 | | 3 2 | 1 1 | 19 | | 0.663918 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.135618 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.070344 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.067298 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.070344 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.067298 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.056517 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | 0.056517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.192168 Printed all double excitations greater than 0.055421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9582 % Double Excitation Contribution : 5.0418 % ||T1||/||T2|| : 4.3399 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 | | 0.675672 | | 3 2 | 1 1 | 19 | | -0.675672 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.058910 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.047204 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.058910 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.047204 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.057908 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.057908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044908 ******************************************************************************* -------------------------- 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 0.8578924697 23.3444416026 2 0.9545729440 25.9752511364 3 0.9578002924 26.0630717539 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.118996760801551 @@ 4 2 -109.022316286425337 @@ 4 3 -109.019088938019451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2474 % Double Excitation Contribution (+/-): 0.1007 % / 0.6519 % ||T1||/||T2|| : 11.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.978591 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.026554 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.035800 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.017896 | | 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | 0.018984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4327 % Double Excitation Contribution (+/-): 0.3333 % / 1.2340 % ||T1||/||T2|| : 7.9248 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 | | 0.673653 | | 3 2 | 1 1 | 19 | | 0.673653 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.029142 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.029142 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.029183 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.029183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5020 % Double Excitation Contribution (+/-): 0.3687 % / 3.1293 % ||T1||/||T2|| : 5.2524 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 | | 0.679059 | | 3 2 | 1 1 | 19 | | -0.679059 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.106493 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.049251 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.047553 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.049251 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.047553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196471 Printed all double excitations greater than 0.037406 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 : -109.9768892304549013 Iter. 1: Coupled cluster CC3 energy : -109.9839460354993150 Iter. 2: Coupled cluster CC3 energy : -109.9840995767962113 Iter. 3: Coupled cluster CC3 energy : -109.9842216399603387 Iter. 4: Coupled cluster CC3 energy : -109.9842345718843433 Iter. 5: Coupled cluster CC3 energy : -109.9842312690982737 Iter. 6: Coupled cluster CC3 energy : -109.9842314898097442 Iter. 7: Coupled cluster CC3 energy : -109.9842315825099490 Iter. 8: Coupled cluster CC3 energy : -109.9842315691981867 Iter. 9: Coupled cluster CC3 energy : -109.9842315706822262 CC3 energy converged to within 0.10D-07 is -109.984231570682 Final 2-norm of the CC vector function: 1.09074109D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.6678431929 Total RSTAR energy: -109.9768892305 Total CC3 energy: -109.9842315707 +--------------------------------------------+ ! 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= 0.640082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4508551539 12.2683928169 2 0.5506365344 14.9835822984 3 0.6382343987 17.3672414380 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.533376416743437 @@ 1 2 -109.433595036253635 @@ 1 3 -109.345997172021598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5686 % Double Excitation Contribution : 4.4314 % ||T1||/||T2|| : 4.6439 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 | | 0.973680 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.073527 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097811 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.050765 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.048234 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.050699 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.050699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.195518 Printed all double excitations greater than 0.042102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3951 % Double Excitation Contribution : 3.6049 % ||T1||/||T2|| : 5.1711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.963503 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.044866 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.126636 | | 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | 0.043223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196362 Printed all double excitations greater than 0.037973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6530 % Double Excitation Contribution : 5.3470 % ||T1||/||T2|| : 4.2074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.952057 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.078675 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.077169 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.077277 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.047391 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.050208 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.047391 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.050208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194580 Printed all double excitations greater than 0.046247 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= 0.638234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450854 12.268375 2 0.550636 14.983569 3 0.638231 17.367151 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -109.346000493965576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5686 % Double Excitation Contribution : 4.4314 % ||T1||/||T2|| : 4.6439 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 | | 0.973680 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.073527 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097811 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.050765 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.048234 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.050699 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.050699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.195518 Printed all double excitations greater than 0.042102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3951 % Double Excitation Contribution : 3.6049 % ||T1||/||T2|| : 5.1711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.963502 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.044867 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.126636 | | 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | 0.043223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196362 Printed all double excitations greater than 0.037973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6530 % Double Excitation Contribution : 5.3470 % ||T1||/||T2|| : 4.2074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.952058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.078675 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.077169 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.077277 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.047391 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.050208 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.047391 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.050208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194580 Printed all double excitations greater than 0.046247 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= 0.550636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450870 12.268793 2 0.550651 14.983976 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -109.433580563968363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5910 % Double Excitation Contribution : 4.4090 % ||T1||/||T2|| : 4.6563 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 | | 0.973796 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.073209 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097546 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.050696 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.048139 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.050549 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.050549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195541 Printed all double excitations greater than 0.041995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4058 % Double Excitation Contribution : 3.5942 % ||T1||/||T2|| : 5.1790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.963548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.044810 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.126445 | | 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | 0.043226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037917 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450887 12.269266 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.533344329798553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6145 % Double Excitation Contribution : 4.3855 % ||T1||/||T2|| : 4.6693 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 | | 0.973918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072877 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097274 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.050626 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.048034 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.050392 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.050392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195565 Printed all double excitations greater than 0.041883 -------------------------- 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= 0.601269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4258135011 11.5869747799 2 0.4850168989 13.1979811856 3 0.6008930908 16.3511327631 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.558418069593529 @@ 1 2 -109.499214671732588 @@ 1 3 -109.383338479872094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0795 % Double Excitation Contribution (+/-): 0.1660 % / 0.7546 % ||T1||/||T2|| : 10.3747 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 | | 0.931156 | | 1 1 | 2 3 | 56 | | -0.324909 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038611 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.023912 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.020021 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.023216 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.023216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2446 % Double Excitation Contribution (+/-): 0.1105 % / 0.6448 % ||T1||/||T2|| : 11.4623 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 | | 0.319044 | | 1 1 | 2 3 | 56 | | 0.933403 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045823 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.024630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199243 Printed all double excitations greater than 0.017382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4582 % Double Excitation Contribution (+/-): 0.4845 % / 1.0572 % ||T1||/||T2|| : 7.9913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.970224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.033059 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | 0.033577 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | 0.037254 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.025246 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.025246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024834 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= 0.600893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425813 11.586967 2 0.485017 13.197973 3 0.600892 16.351104 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -109.383339523336304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0795 % Double Excitation Contribution (+/-): 0.1660 % / 0.7546 % ||T1||/||T2|| : 10.3747 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 | | 0.931157 | | 1 1 | 2 3 | 56 | | -0.324907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038611 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.023912 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.020021 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.023216 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.023216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2446 % Double Excitation Contribution (+/-): 0.1105 % / 0.6448 % ||T1||/||T2|| : 11.4624 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 | | 0.319043 | | 1 1 | 2 3 | 56 | | 0.933404 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045823 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.024630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199243 Printed all double excitations greater than 0.017382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4582 % Double Excitation Contribution (+/-): 0.4845 % / 1.0572 % ||T1||/||T2|| : 7.9913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.970224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.033059 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | 0.033577 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | 0.037254 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.025246 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.025246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024834 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= 0.485017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425813 11.586956 2 0.484986 13.197148 Converged root to diff. 0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -109.499245274569489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0843 % Double Excitation Contribution (+/-): 0.1651 % / 0.7506 % ||T1||/||T2|| : 10.4023 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 | | 0.931198 | | 1 1 | 2 3 | 56 | | -0.324874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038462 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.023834 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.019993 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.023140 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.023140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2485 % Double Excitation Contribution (+/-): 0.1099 % / 0.6416 % ||T1||/||T2|| : 11.4924 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 | | 0.319294 | | 1 1 | 2 3 | 56 | | 0.933341 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045652 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.024609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017337 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425813 11.586965 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.558418422941699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0864 % Double Excitation Contribution (+/-): 0.1646 % / 0.7490 % ||T1||/||T2|| : 10.4143 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 | | 0.931223 | | 1 1 | 2 3 | 56 | | -0.324839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038404 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.023800 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.019981 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.023106 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.023106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019116 ******************************************************************************* -------------------------- 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= 0.657160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4274235847 11.6307873832 2 0.6313797248 17.1807162732 3 0.6566520989 17.8684125541 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.556807985998887 @@ 2 2 -109.352851845906670 @@ 2 3 -109.327579471831214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7641 % Double Excitation Contribution : 5.2359 % ||T1||/||T2|| : 4.2543 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 | | 0.969042 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094274 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134976 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052388 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047383 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.052655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.194694 Printed all double excitations greater than 0.045764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4222 % Double Excitation Contribution : 5.5778 % ||T1||/||T2|| : 4.1144 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 | | 0.950888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.087395 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.060802 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.058010 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.075791 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.065589 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.050892 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.055068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194342 Printed all double excitations greater than 0.047235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4308 % Double Excitation Contribution : 3.5692 % ||T1||/||T2|| : 5.1979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.963068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.062311 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.044314 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.046042 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.051703 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.046194 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.044314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196398 Printed all double excitations greater than 0.037785 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= 0.656652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427424 11.630785 2 0.631379 17.180702 3 0.656652 17.868416 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -109.327579338806146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7641 % Double Excitation Contribution : 5.2359 % ||T1||/||T2|| : 4.2543 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 | | 0.969042 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094274 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134976 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052388 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047383 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.052655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.194694 Printed all double excitations greater than 0.045764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4222 % Double Excitation Contribution : 5.5778 % ||T1||/||T2|| : 4.1144 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 | | 0.950888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.087395 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.060802 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.058010 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.075791 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.065589 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.050892 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.055068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194342 Printed all double excitations greater than 0.047235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4308 % Double Excitation Contribution : 3.5692 % ||T1||/||T2|| : 5.1979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.963068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.062311 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.044314 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.046042 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.051703 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.046194 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.044314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196398 Printed all double excitations greater than 0.037785 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= 0.631379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427425 11.630833 2 0.631380 17.180733 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -109.352851223700426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7701 % Double Excitation Contribution : 5.2299 % ||T1||/||T2|| : 4.2568 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 | | 0.969075 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094185 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134903 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052365 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047371 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.052652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.194700 Printed all double excitations greater than 0.045738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4342 % Double Excitation Contribution : 5.5658 % ||T1||/||T2|| : 4.1191 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 | | 0.950953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.087220 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.060711 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.057965 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.075640 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.065512 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.050803 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.055021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194355 Printed all double excitations greater than 0.047184 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427433 11.631054 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.556798206312365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8172 % Double Excitation Contribution : 5.1828 % ||T1||/||T2|| : 4.2772 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 | | 0.969324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.093448 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134310 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052209 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047232 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.052603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.194748 Printed all double excitations greater than 0.045531 ******************************************************************************* -------------------------- 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= 0.624845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3884115356 10.5692155266 2 0.5945607178 16.1788201292 3 0.6235350663 16.9672522570 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.595820035089929 @@ 2 2 -109.389670852845370 @@ 2 3 -109.360696504401247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1640 % Double Excitation Contribution (+/-): 0.1088 % / 0.7272 % ||T1||/||T2|| : 10.8911 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 | | 0.964501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025456 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.045675 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.018559 | | 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019410 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.018315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0166 % Double Excitation Contribution (+/-): 0.1459 % / 0.8375 % ||T1||/||T2|| : 10.0346 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 | | -0.200507 | | 2 1 | 2 3 | 32 | | 0.928247 | | 2 1 | 3 3 | 33 | | -0.276621 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036724 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.034282 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.022840 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1113 % Double Excitation Contribution (+/-): 0.4835 % / 1.4052 % ||T1||/||T2|| : 7.2074 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 | | 0.964332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.043987 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027717 | | 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | -0.028065 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | -0.036501 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.034707 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027486 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= 0.623535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388411 10.569189 2 0.594560 16.178809 3 0.623531 16.967146 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -109.360700391839629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1640 % Double Excitation Contribution (+/-): 0.1088 % / 0.7272 % ||T1||/||T2|| : 10.8911 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 | | 0.964502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025456 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.045675 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.018559 | | 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019410 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.018315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0167 % Double Excitation Contribution (+/-): 0.1459 % / 0.8375 % ||T1||/||T2|| : 10.0346 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 | | -0.200504 | | 2 1 | 2 3 | 32 | | 0.928248 | | 2 1 | 3 3 | 33 | | -0.276621 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036724 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.034282 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.022840 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1113 % Double Excitation Contribution (+/-): 0.4835 % / 1.4052 % ||T1||/||T2|| : 7.2074 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 | | 0.964332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.043987 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027717 | | 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | -0.028065 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | -0.036501 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.034707 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027486 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= 0.594560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388407 10.569083 2 0.594571 16.179096 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -109.389660705772087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1650 % Double Excitation Contribution (+/-): 0.1086 % / 0.7264 % ||T1||/||T2|| : 10.8975 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 | | 0.964508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025432 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.045651 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.018550 | | 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019409 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.018299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0177 % Double Excitation Contribution (+/-): 0.1457 % / 0.8366 % ||T1||/||T2|| : 10.0400 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 | | -0.200475 | | 2 1 | 2 3 | 32 | | 0.928261 | | 2 1 | 3 3 | 33 | | -0.276617 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036696 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.034265 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.022828 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019822 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388379 10.568342 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.595852145347422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1719 % Double Excitation Contribution (+/-): 0.1076 % / 0.7205 % ||T1||/||T2|| : 10.9436 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 | | 0.964568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025253 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.045446 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.018487 | | 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018200 ******************************************************************************* -------------------------- 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= 0.657160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4274235847 11.6307873832 2 0.6313797248 17.1807162732 3 0.6566520989 17.8684125541 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.556807985998901 @@ 3 2 -109.352851845906685 @@ 3 3 -109.327579471831157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7641 % Double Excitation Contribution : 5.2359 % ||T1||/||T2|| : 4.2543 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 | | 0.969042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094274 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134976 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052388 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047383 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.052655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.194694 Printed all double excitations greater than 0.045764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4222 % Double Excitation Contribution : 5.5778 % ||T1||/||T2|| : 4.1144 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 | | 0.950888 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.087395 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.050892 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.055068 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.060802 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.058010 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.075791 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.065589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194342 Printed all double excitations greater than 0.047235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4308 % Double Excitation Contribution : 3.5692 % ||T1||/||T2|| : 5.1979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.963068 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.044314 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.062311 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.046042 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.051703 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.046194 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.044314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196398 Printed all double excitations greater than 0.037785 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= 0.656652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427424 11.630785 2 0.631379 17.180702 3 0.656652 17.868416 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -109.327579338806089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7641 % Double Excitation Contribution : 5.2359 % ||T1||/||T2|| : 4.2543 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 | | 0.969042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094274 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134976 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052388 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047383 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.052655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.194694 Printed all double excitations greater than 0.045764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4222 % Double Excitation Contribution : 5.5778 % ||T1||/||T2|| : 4.1144 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 | | 0.950888 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.087395 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.050892 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.055068 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.060802 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.058010 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.075791 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.065589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194342 Printed all double excitations greater than 0.047235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4308 % Double Excitation Contribution : 3.5692 % ||T1||/||T2|| : 5.1979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.963068 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.044314 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.062311 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.046042 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.051703 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.046194 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.044314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196398 Printed all double excitations greater than 0.037785 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= 0.631379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427425 11.630833 2 0.631380 17.180733 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -109.352851223700426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7701 % Double Excitation Contribution : 5.2299 % ||T1||/||T2|| : 4.2568 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 | | 0.969075 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094185 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134903 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052365 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047371 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.052652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.194700 Printed all double excitations greater than 0.045738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4342 % Double Excitation Contribution : 5.5658 % ||T1||/||T2|| : 4.1191 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 | | 0.950953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.087220 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.050803 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.055021 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.060711 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.057965 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.075640 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.065512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194355 Printed all double excitations greater than 0.047184 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427433 11.631054 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.556798206312379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8172 % Double Excitation Contribution : 5.1828 % ||T1||/||T2|| : 4.2772 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 | | 0.969324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.093448 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134310 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052209 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047232 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.052603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.194748 Printed all double excitations greater than 0.045531 ******************************************************************************* -------------------------- 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= 0.624845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3884115356 10.5692155266 2 0.5945607178 16.1788201292 3 0.6235350663 16.9672522570 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.595820035089943 @@ 3 2 -109.389670852845356 @@ 3 3 -109.360696504401247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1640 % Double Excitation Contribution (+/-): 0.1088 % / 0.7272 % ||T1||/||T2|| : 10.8911 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 | | 0.964501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025456 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.045675 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.018559 | | 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019410 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.018315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0166 % Double Excitation Contribution (+/-): 0.1459 % / 0.8375 % ||T1||/||T2|| : 10.0346 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 | | -0.200507 | | 3 1 | 2 3 | 32 | | 0.928247 | | 3 1 | 3 3 | 33 | | -0.276621 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036724 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.034282 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.022840 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1113 % Double Excitation Contribution (+/-): 0.4835 % / 1.4052 % ||T1||/||T2|| : 7.2074 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 | | 0.964332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.043987 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027819 | | 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | -0.028065 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027717 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | -0.036501 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.034707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027486 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= 0.623535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388411 10.569189 2 0.594560 16.178809 3 0.623531 16.967146 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -109.360700391839629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1640 % Double Excitation Contribution (+/-): 0.1088 % / 0.7272 % ||T1||/||T2|| : 10.8911 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 | | 0.964502 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025456 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.045675 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.018559 | | 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019410 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.018315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0167 % Double Excitation Contribution (+/-): 0.1459 % / 0.8375 % ||T1||/||T2|| : 10.0346 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 | | -0.200504 | | 3 1 | 2 3 | 32 | | 0.928248 | | 3 1 | 3 3 | 33 | | -0.276621 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036724 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.034282 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.022840 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1113 % Double Excitation Contribution (+/-): 0.4835 % / 1.4052 % ||T1||/||T2|| : 7.2074 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 | | 0.964332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.043987 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027819 | | 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | -0.028065 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027717 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | -0.036501 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.034707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027486 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= 0.594560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388407 10.569083 2 0.594571 16.179096 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -109.389660705772073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1650 % Double Excitation Contribution (+/-): 0.1086 % / 0.7264 % ||T1||/||T2|| : 10.8975 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 | | 0.964508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025432 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.045651 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.018550 | | 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019409 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.018299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0177 % Double Excitation Contribution (+/-): 0.1457 % / 0.8366 % ||T1||/||T2|| : 10.0400 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 | | -0.200475 | | 3 1 | 2 3 | 32 | | 0.928261 | | 3 1 | 3 3 | 33 | | -0.276617 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036696 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.034265 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.022828 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019822 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388379 10.568342 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.595852145347422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1719 % Double Excitation Contribution (+/-): 0.1076 % / 0.7205 % ||T1||/||T2|| : 10.9436 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 | | 0.964568 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025253 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.045446 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.018487 | | 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018200 ******************************************************************************* -------------------------- 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= 0.964618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8777845345 23.8857322224 2 0.9523900512 25.9158516015 3 0.9617703691 26.1711030366 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.106447036162223 @@ 4 2 -109.031841519463626 @@ 4 3 -109.022461201535862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1517 % Double Excitation Contribution : 13.8483 % ||T1||/||T2|| : 2.4942 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 | | 0.922783 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.243924 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.098692 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.105950 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.098692 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.105950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.185636 Printed all double excitations greater than 0.074427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6568 % Double Excitation Contribution : 14.3432 % ||T1||/||T2|| : 2.4438 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 | | 0.630007 | | 3 2 | 1 1 | 19 | | 0.630007 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.239883 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.094901 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.092941 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.094901 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.092941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.185102 Printed all double excitations greater than 0.075745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9573 % Double Excitation Contribution : 7.0427 % ||T1||/||T2|| : 3.6331 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 | | 0.668831 | | 3 2 | 1 1 | 19 | | -0.668831 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.079826 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.058567 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.079826 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.058567 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.071833 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.071833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.192829 Printed all double excitations greater than 0.053076 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= 0.961770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.877791 23.885916 2 0.952394 25.915954 3 0.961768 26.171043 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -109.022463397111522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1534 % Double Excitation Contribution : 13.8466 % ||T1||/||T2|| : 2.4944 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 | | 0.922799 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.243902 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.098684 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.105941 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.098684 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.105941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.185638 Printed all double excitations greater than 0.074422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6553 % Double Excitation Contribution : 14.3447 % ||T1||/||T2|| : 2.4436 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 | | 0.630011 | | 3 2 | 1 1 | 19 | | 0.630011 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.239902 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.094908 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.092949 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.094908 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.092949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.185100 Printed all double excitations greater than 0.075749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9573 % Double Excitation Contribution : 7.0427 % ||T1||/||T2|| : 3.6331 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 | | 0.668831 | | 3 2 | 1 1 | 19 | | -0.668831 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.079826 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.058567 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.079826 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.058567 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.071833 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.071833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.192829 Printed all double excitations greater than 0.053076 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= 0.952394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.877815 23.886549 2 0.952419 25.916652 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -109.031812121724315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1863 % Double Excitation Contribution : 13.8137 % ||T1||/||T2|| : 2.4978 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 | | 0.922985 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.243412 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.098576 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.105831 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.098576 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.105831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.185673 Printed all double excitations greater than 0.074334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7024 % Double Excitation Contribution : 14.2976 % ||T1||/||T2|| : 2.4483 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 | | 0.630251 | | 3 2 | 1 1 | 19 | | 0.630251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.239216 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.094791 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.092820 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.094791 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.092820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.185151 Printed all double excitations greater than 0.075624 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.877815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.877990 23.891328 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.877990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.877990 23.891318 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.106241761779614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3902 % Double Excitation Contribution : 13.6098 % ||T1||/||T2|| : 2.5195 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 | | 0.924158 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.240458 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.097853 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.105104 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.097853 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.105104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.185893 Printed all double excitations greater than 0.073783 ******************************************************************************* -------------------------- 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= 0.957800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8579217089 23.3452372436 2 0.9441090671 25.6905145608 3 0.9523621099 25.9150912799 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.126309861759481 @@ 4 2 -109.040122503586531 @@ 4 3 -109.031869460766870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1157 % Double Excitation Contribution (+/-): 0.1217 % / 0.7626 % ||T1||/||T2|| : 10.5870 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 | | 0.978244 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.029631 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.038186 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.018945 | | 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | 0.020024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9290 % Double Excitation Contribution (+/-): 0.5195 % / 11.5515 % ||T1||/||T2|| : 2.6989 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 | | 0.647758 | | 3 2 | 1 1 | 19 | | -0.647758 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.260097 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.088639 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.089146 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.088639 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.089146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.187541 Printed all double excitations greater than 0.069487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8158 % Double Excitation Contribution (+/-): 0.4638 % / 1.7205 % ||T1||/||T2|| : 6.6920 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 | | 0.672335 | | 3 2 | 1 1 | 19 | | 0.672335 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.038761 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.038761 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.036335 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.036335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197804 Printed all double excitations greater than 0.029558 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= 0.952362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.857920 23.345185 2 0.944108 25.690498 3 0.952363 25.915123 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -109.031868307097852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1157 % Double Excitation Contribution (+/-): 0.1217 % / 0.7626 % ||T1||/||T2|| : 10.5871 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 | | 0.978244 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.029632 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.038186 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.018945 | | 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | 0.020024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9290 % Double Excitation Contribution (+/-): 0.5195 % / 11.5515 % ||T1||/||T2|| : 2.6989 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 | | 0.647758 | | 3 2 | 1 1 | 19 | | -0.647758 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.260097 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.088639 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.089146 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.088639 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.089146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.187541 Printed all double excitations greater than 0.069487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8166 % Double Excitation Contribution (+/-): 0.4635 % / 1.7198 % ||T1||/||T2|| : 6.6933 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 | | 0.672337 | | 3 2 | 1 1 | 19 | | 0.672337 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.038758 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.038758 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.036322 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.036322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197805 Printed all double excitations greater than 0.029552 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= 0.944108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.857916 23.345094 2 0.944210 25.693252 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= 0.944210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.857916 23.345095 2 0.944210 25.693253 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -109.040021878464046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1157 % Double Excitation Contribution (+/-): 0.1217 % / 0.7626 % ||T1||/||T2|| : 10.5871 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 | | 0.978244 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.029632 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.038186 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.018945 | | 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | 0.020024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0208 % Double Excitation Contribution (+/-): 0.5189 % / 11.4603 % ||T1||/||T2|| : 2.7107 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 | | 0.648097 | | 3 2 | 1 1 | 19 | | -0.648097 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.258798 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.088386 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.088854 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.088386 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.088854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.187639 Printed all double excitations greater than 0.069222 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.857916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.857935 23.345599 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.126296570533867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1194 % Double Excitation Contribution (+/-): 0.1211 % / 0.7595 % ||T1||/||T2|| : 10.6093 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 | | 0.978249 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.029542 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.038114 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.018919 | | 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | 0.020000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018768 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -109.6678431929 Total MP2 energy: -109.9645088198 Total CC2 energy: -109.9656073169 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4527208 | 12.31916 | 99360.727 | 97.32 | | ^1A1 | 2 | 0.5565207 | 15.14370 | 122142.178 | 98.05 | | ^1A1 | 3 | 0.6346787 | 17.27049 | 139295.871 | 96.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4258020 | 11.58666 | 93452.732 | 99.40 | | ^3A1 | 2 | 0.4846279 | 13.18740 | 106363.538 | 99.53 | | ^3A1 | 3 | 0.5983043 | 16.28069 | 131312.624 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4314743 | 11.74101 | 94697.652 | 96.96 | | ^1B1 | 2 | 0.6278276 | 17.08406 | 137792.238 | 95.95 | | ^1B1 | 3 | 0.6587601 | 17.92578 | 144581.138 | 97.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3890607 | 10.58688 | 85388.960 | 99.50 | | ^3B1 | 2 | 0.5966431 | 16.23548 | 130948.013 | 99.43 | | ^3B1 | 3 | 0.6205955 | 16.88726 | 136204.969 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4314743 | 11.74101 | 94697.652 | 96.96 | | ^1B2 | 2 | 0.6278276 | 17.08406 | 137792.238 | 95.95 | | ^1B2 | 3 | 0.6587601 | 17.92578 | 144581.138 | 97.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3890607 | 10.58688 | 85388.960 | 99.50 | | ^3B2 | 2 | 0.5966431 | 16.23548 | 130948.013 | 99.43 | | ^3B2 | 3 | 0.6205955 | 16.88726 | 136204.969 | 98.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8953504 | 24.36372 | 196506.700 | 97.17 | | ^1A2 | 2 | 0.9633805 | 26.21492 | 211437.583 | 96.12 | | ^1A2 | 3 | 0.9657356 | 26.27900 | 211954.464 | 96.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8616540 | 23.44680 | 189111.200 | 99.55 | | ^3A2 | 2 | 0.9565027 | 26.02776 | 209928.076 | 98.77 | | ^3A2 | 3 | 0.9659480 | 26.28478 | 212001.084 | 98.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.5128865281 2 ^1A1 -109.4090866001 3 ^1A1 -109.3309286233 1 ^3A1 -109.5398053335 2 ^3A1 -109.4809793750 3 ^3A1 -109.3673029728 1 ^1B1 -109.5341330645 2 ^1B1 -109.3377796815 3 ^1B1 -109.3068471762 1 ^3B1 -109.5765465832 2 ^3B1 -109.3689642632 3 ^3B1 -109.3450118073 1 ^1B2 -109.5341330645 2 ^1B2 -109.3377796815 3 ^1B2 -109.3068471762 1 ^3B2 -109.5765465832 2 ^3B2 -109.3689642632 3 ^3B2 -109.3450118073 1 ^1A2 -109.0702569031 2 ^1A2 -109.0022267949 3 ^1A2 -108.9998717123 1 ^3A2 -109.1039532798 2 ^3A2 -109.0091046145 3 ^3A2 -108.9996592958 Total SCF energy: -109.6678431929 Total RSTAR energy: -109.9656073169 Total CCSD energy: -109.9768892305 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4513696 | 12.28239 | 99064.178 | 96.32 | | ^1A1 | 2 | 0.5517812 | 15.01473 | 121101.965 | 96.79 | | ^1A1 | 3 | 0.6400817 | 17.41751 | 140481.693 | 95.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4255976 | 11.58110 | 93407.877 | 99.22 | | ^3A1 | 2 | 0.4841636 | 13.17476 | 106261.617 | 99.35 | | ^3A1 | 3 | 0.6012686 | 16.36135 | 131963.208 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4277812 | 11.64052 | 93887.130 | 95.50 | | ^1B1 | 2 | 0.6328727 | 17.22134 | 138899.505 | 95.75 | | ^1B1 | 3 | 0.6571597 | 17.88223 | 144229.883 | 96.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3877526 | 10.55128 | 85101.851 | 99.28 | | ^3B1 | 2 | 0.5947191 | 16.18313 | 130525.754 | 99.16 | | ^3B1 | 3 | 0.6248446 | 17.00289 | 137137.531 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4277812 | 11.64052 | 93887.130 | 95.50 | | ^1B2 | 2 | 0.6328727 | 17.22134 | 138899.505 | 95.75 | | ^1B2 | 3 | 0.6571597 | 17.88223 | 144229.883 | 96.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3877526 | 10.55128 | 85101.851 | 99.28 | | ^3B2 | 2 | 0.5947191 | 16.18313 | 130525.754 | 99.16 | | ^3B2 | 3 | 0.6248446 | 17.00289 | 137137.531 | 98.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8833726 | 24.03779 | 193877.869 | 92.01 | | ^1A2 | 2 | 0.9585873 | 26.08449 | 210385.598 | 92.32 | | ^1A2 | 3 | 0.9646179 | 26.24859 | 211709.156 | 94.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8578925 | 23.34444 | 188285.632 | 99.25 | | ^3A2 | 2 | 0.9545729 | 25.97525 | 209504.543 | 98.43 | | ^3A2 | 3 | 0.9578003 | 26.06307 | 210212.864 | 96.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.5255196206 2 ^1A1 -109.4251080752 3 ^1A1 -109.3368075325 1 ^3A1 -109.5512916215 2 ^3A1 -109.4927256738 3 ^3A1 -109.3756206079 1 ^1B1 -109.5491079854 2 ^1B1 -109.3440165147 3 ^1B1 -109.3197295223 1 ^3B1 -109.5891366641 2 ^3B1 -109.3821701284 3 ^3B1 -109.3520446584 1 ^1B2 -109.5491079854 2 ^1B2 -109.3440165147 3 ^1B2 -109.3197295223 1 ^3B2 -109.5891366641 2 ^3B2 -109.3821701284 3 ^3B2 -109.3520446584 1 ^1A2 -109.0935166521 2 ^1A2 -109.0183019045 3 ^1A2 -109.0122713321 1 ^3A2 -109.1189967608 2 ^3A2 -109.0223162864 3 ^3A2 -109.0190889380 Total SCF energy: -109.6678431929 Total RSTAR energy: -109.9768892305 Total CC3 energy: -109.9842315707 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4508872 | 12.26927 | 98958.310 | 95.61 | | ^1A1 | 2 | 0.5506510 | 14.98398 | 120853.926 | 96.41 | | ^1A1 | 3 | 0.6382311 | 17.36715 | 140075.529 | 94.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4258131 | 11.58697 | 93455.183 | 99.09 | | ^3A1 | 2 | 0.4849863 | 13.19715 | 106442.188 | 99.25 | | ^3A1 | 3 | 0.6008920 | 16.35110 | 131880.559 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4274334 | 11.63105 | 93810.779 | 94.82 | | ^1B1 | 2 | 0.6313803 | 17.18073 | 138571.968 | 94.43 | | ^1B1 | 3 | 0.6566522 | 17.86842 | 144118.505 | 96.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3883794 | 10.56834 | 85239.430 | 99.17 | | ^3B1 | 2 | 0.5945709 | 16.17910 | 130493.220 | 99.02 | | ^3B1 | 3 | 0.6235312 | 16.96715 | 136849.274 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4274334 | 11.63105 | 93810.779 | 94.82 | | ^1B2 | 2 | 0.6313803 | 17.18073 | 138571.968 | 94.43 | | ^1B2 | 3 | 0.6566522 | 17.86842 | 144118.505 | 96.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3883794 | 10.56834 | 85239.430 | 99.17 | | ^3B2 | 2 | 0.5945709 | 16.17910 | 130493.220 | 99.02 | | ^3B2 | 3 | 0.6235312 | 16.96715 | 136849.274 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8779898 | 23.89132 | 192696.488 | 86.39 | | ^1A2 | 2 | 0.9524194 | 25.91665 | 209031.906 | 85.70 | | ^1A2 | 3 | 0.9617682 | 26.17104 | 211083.713 | 92.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8579350 | 23.34560 | 188294.966 | 99.12 | | ^3A2 | 2 | 0.9442097 | 25.69325 | 207230.072 | 88.02 | | ^3A2 | 3 | 0.9523633 | 25.91512 | 209019.574 | 97.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.5333443298 2 ^1A1 -109.4335805640 3 ^1A1 -109.3460004940 1 ^3A1 -109.5584184229 2 ^3A1 -109.4992452746 3 ^3A1 -109.3833395233 1 ^1B1 -109.5567982063 2 ^1B1 -109.3528512237 3 ^1B1 -109.3275793388 1 ^3B1 -109.5958521453 2 ^3B1 -109.3896607058 3 ^3B1 -109.3607003918 1 ^1B2 -109.5567982063 2 ^1B2 -109.3528512237 3 ^1B2 -109.3275793388 1 ^3B2 -109.5958521453 2 ^3B2 -109.3896607058 3 ^3B2 -109.3607003918 1 ^1A2 -109.1062417618 2 ^1A2 -109.0318121217 3 ^1A2 -109.0224633971 1 ^3A2 -109.1262965705 2 ^3A2 -109.0400218785 3 ^3A2 -109.0318683071 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8437.465 880.652 Date and time (Linux) : Wed Oct 9 15:22:22 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 20 minutes 39 seconds Total wall time used in DALTON: 14 minutes 41 seconds Date and time (Linux) : Wed Oct 9 15:22:22 2019 Host name : nazare072.cluster