************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:41:52 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.100 ******************************************************************* *********** 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 0.90016348 Isotope 1 6 : 0.00000000 0.00000000 -1.19983652 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1998365239 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9001634761 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.466909 0.000000 1.000000 0.000000 IC 8.466909 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 59688.73 MHz ( 1.991002 cm-1) @ Nuclear repulsion energy : 22.857142857143 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 0.00228867 0.00581721 0.01940412 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 -20.686325 -11.350468 -1.586215 -0.796010 -0.452965 -0.132918 Huckel EWMO eigenvalues for symmetry : 2 -0.720581 -0.302519 Huckel EWMO eigenvalues for symmetry : 3 -0.720581 -0.302519 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:41:53 2019 Host name : nazare063.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.481962051 2.42D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.005231 @ MULPOP C 0.38; O -0.38; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.768245399 5.15D-01 -2.86D-01 5 1 1 0 Virial theorem: -V/T = 1.997171 @ MULPOP C 0.05; O -0.05; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.780974667 1.17D-01 -1.27D-02 5 1 1 0 Virial theorem: -V/T = 2.000459 @ MULPOP C 0.06; O -0.06; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -112.782145478 3.66D-02 -1.17D-03 5 1 1 0 Virial theorem: -V/T = 2.000908 @ MULPOP C 0.03; O -0.03; ----------------------------------------------------------------------------- @ 5 -112.782216382 2.23D-02 -7.09D-05 5 1 1 0 Virial theorem: -V/T = 2.000476 @ MULPOP C 0.04; O -0.04; ----------------------------------------------------------------------------- @ 6 -112.782238592 2.60D-03 -2.22D-05 5 1 1 0 Virial theorem: -V/T = 2.000665 @ MULPOP C 0.04; O -0.04; ----------------------------------------------------------------------------- @ 7 -112.782239167 4.51D-04 -5.76D-07 5 1 1 0 Virial theorem: -V/T = 2.000671 @ MULPOP C 0.04; O -0.04; ----------------------------------------------------------------------------- @ 8 -112.782239187 9.24D-05 -1.97D-08 5 1 1 0 Virial theorem: -V/T = 2.000673 @ MULPOP C 0.04; O -0.04; ----------------------------------------------------------------------------- @ 9 -112.782239188 9.25D-06 -8.48D-10 5 1 1 0 Virial theorem: -V/T = 2.000673 @ MULPOP C 0.04; O -0.04; ----------------------------------------------------------------------------- @ 10 -112.782239188 1.17D-06 -1.17D-11 5 1 1 0 Virial theorem: -V/T = 2.000673 @ MULPOP C 0.04; O -0.04; ----------------------------------------------------------------------------- @ 11 -112.782239188 3.14D-07 -1.71D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.782239187900 3.14D-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 -20.66489011 -11.35222286 -1.53348995 -0.80542409 -0.55183404 0.26214031 0.32366919 0.64722641 0.81813724 0.83831231 1.04716152 1.23644013 1.51300322 1.77745323 2.31184381 2.70615889 2.82951825 3.13830673 3.25438301 3.41320874 4.10949761 4.83209076 5.41694595 5.95285782 6.74702671 2 B1 -0.64680259 0.14347514 0.42603755 0.78538002 1.06391748 1.86994737 2.21528331 2.91583669 3.26059737 3.34668114 3.83748043 4.24193757 5.51888831 6.84958056 6.99478277 7.62243515 3 B2 -0.64680259 0.14347514 0.42603755 0.78538002 1.06391748 1.86994737 2.21528331 2.91583669 3.26059737 3.34668114 3.83748043 4.24193757 5.51888831 6.84958056 6.99478277 7.62243515 4 A2 0.81813724 1.77745323 3.13830673 3.25438301 5.95285782 6.74702671 E(LUMO) : 0.14347514 au (symmetry 3) - E(HOMO) : -0.55183404 au (symmetry 1) ------------------------------------------ gap : 0.69530918 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.404 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.782239187900 @ Nuclear repulsion: 22.857142857143 @ Electronic energy: -135.639382045042 @ Final gradient norm: 0.000000314147 Date and time (Linux) : Wed Oct 9 14:41:53 2019 Host name : nazare063.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 0.0010 0.9979 -0.0316 -0.0117 0.0121 0.1008 -0.0030 2 C :s 0.0036 -0.0051 0.3857 0.5225 0.6504 0.2232 0.3566 3 C :s -0.0001 0.0049 -0.0018 0.0131 -0.0090 -0.3837 0.8057 4 C :s 0.0004 -0.0028 -0.1083 -0.1575 0.2190 3.6253 -2.5480 5 C :pz 0.0010 0.0095 0.3579 0.2118 -0.7166 0.1037 -0.1949 6 C :pz 0.0020 -0.0049 -0.0684 -0.0262 0.0792 0.4120 -0.3079 7 C :pz 0.0007 -0.0028 -0.1104 -0.0983 0.1378 1.7301 1.4077 8 C :dxx -0.0001 0.0002 -0.0069 -0.0023 0.0057 -0.0428 0.1074 9 C :dyy -0.0001 0.0002 -0.0069 -0.0023 0.0057 -0.0428 0.1074 10 C :dzz 0.0002 0.0017 0.0181 0.0117 -0.0128 -0.0420 0.0678 11 C :dxx -0.0000 0.0016 -0.0102 0.0028 0.0029 -0.3409 0.6003 12 C :dyy -0.0000 0.0016 -0.0102 0.0028 0.0029 -0.3409 0.6003 13 C :dzz 0.0005 0.0021 0.0139 0.0143 -0.0124 -0.1199 0.6975 14 C :fxxz -0.0001 0.0001 -0.0014 -0.0021 -0.0005 -0.0098 0.0237 15 C :fyyz -0.0001 0.0001 -0.0014 -0.0021 -0.0005 -0.0098 0.0237 16 C :fzzz -0.0001 0.0004 0.0047 0.0016 -0.0028 0.0137 0.0244 17 O :s 0.9950 -0.0011 -0.0182 -0.0080 0.0029 -0.0085 0.0120 18 O :s -0.0166 -0.0010 0.7880 -0.4860 -0.0614 -0.3046 -0.0549 19 O :s 0.0065 0.0001 -0.0051 -0.0085 0.0025 0.1943 0.0703 20 O :s -0.0039 -0.0004 -0.1159 -0.1195 -0.0093 -3.2871 -1.3892 21 O :pz -0.0048 -0.0030 -0.2632 -0.7639 0.3772 -0.0490 0.1172 22 O :pz 0.0050 0.0051 0.0596 0.0693 -0.0424 0.1456 -0.0914 23 O :pz 0.0029 0.0014 0.0772 0.0809 -0.0114 0.7024 0.3916 24 O :dxx 0.0012 0.0001 -0.0015 -0.0036 0.0017 0.0194 0.0062 25 O :dyy 0.0012 0.0001 -0.0015 -0.0036 0.0017 0.0194 0.0062 26 O :dzz 0.0015 0.0002 0.0073 0.0061 -0.0038 0.0181 0.0039 27 O :dxx 0.0026 -0.0000 -0.0052 -0.0106 0.0067 0.1775 0.0496 28 O :dyy 0.0026 -0.0000 -0.0052 -0.0106 0.0067 0.1775 0.0496 29 O :dzz 0.0021 -0.0012 0.0052 0.0040 -0.0025 0.0882 0.0918 Orbital 8 9 10 11 12 13 14 1 C :s -0.2497 0.0000 -0.0762 -0.2014 0.4743 -0.0632 0.0000 2 C :s -1.0044 0.0000 -0.0382 -0.7647 2.7547 -0.5581 0.0000 3 C :s -0.5544 -0.0000 0.2881 -0.4613 -1.7332 -0.0548 -0.0000 4 C :s 1.1422 -0.0000 -1.5699 -2.6003 2.2718 -0.0519 -0.0000 5 C :pz 0.0269 0.0000 0.4144 -0.0456 -0.1655 -1.6643 0.0000 6 C :pz -1.3044 0.0000 0.4672 -0.9716 -0.8999 0.6740 -0.0000 7 C :pz 0.2209 -0.0000 -1.2969 -2.0282 -0.3491 -0.2212 -0.0000 8 C :dxx -0.0456 0.0151 0.0470 -0.0397 -0.2153 -0.0406 0.0142 9 C :dyy -0.0456 -0.0151 0.0470 -0.0397 -0.2153 -0.0406 -0.0142 10 C :dzz -0.0772 -0.0000 0.0030 -0.0885 -0.2590 0.0886 -0.0000 11 C :dxx -0.3334 -0.4927 0.4876 -0.2697 -1.3795 0.2993 -0.2115 12 C :dyy -0.3334 0.4927 0.4876 -0.2697 -1.3795 0.2993 0.2115 13 C :dzz -0.5716 0.0000 -0.4665 -0.4789 -1.7268 -1.0619 -0.0000 14 C :fxxz 0.0540 -0.0103 -0.0291 0.0491 0.0186 -0.0936 0.0570 15 C :fyyz 0.0540 0.0103 -0.0291 0.0491 0.0186 -0.0936 -0.0570 16 C :fzzz 0.0584 -0.0000 -0.0933 -0.0031 -0.0131 -0.1075 -0.0000 17 O :s -0.0277 -0.0000 0.0524 -0.1751 0.0527 0.1884 0.0000 18 O :s 0.1154 -0.0000 -0.1133 -0.9570 0.1415 0.9060 0.0000 19 O :s 0.2933 0.0000 0.0097 -1.2051 0.0395 0.4289 -0.0000 20 O :s 0.2998 0.0000 1.4496 10.4643 1.9172 -0.1579 0.0000 21 O :pz 0.2015 -0.0000 0.5646 -0.1129 0.2302 -0.4674 0.0000 22 O :pz 0.5991 0.0000 -0.3943 0.0882 -0.3674 -1.1392 -0.0000 23 O :pz -2.2402 0.0000 0.0160 -2.2985 -1.1806 0.7291 -0.0000 24 O :dxx 0.0399 -0.0050 -0.0077 -0.0989 -0.0037 0.0323 -0.0054 25 O :dyy 0.0399 0.0050 -0.0077 -0.0989 -0.0037 0.0323 0.0054 26 O :dzz 0.0113 0.0000 0.0102 -0.1115 0.0070 0.0258 0.0000 27 O :dxx 0.2041 -0.0406 -0.0170 -0.9314 0.0027 0.4078 0.5022 28 O :dyy 0.2041 0.0406 -0.0170 -0.9314 0.0027 0.4078 -0.5022 29 O :dzz 0.2815 -0.0000 0.0976 -0.9603 0.1655 0.1730 -0.0000 30 O :fxxz -0.0392 -0.0011 0.0076 -0.0094 0.0239 0.0365 -0.0014 31 O :fyyz -0.0392 0.0011 0.0076 -0.0094 0.0239 0.0365 0.0014 32 O :fzzz -0.0539 0.0000 0.0135 -0.0199 0.0057 0.0656 0.0000 Orbital 15 1 C :s -0.4418 2 C :s -1.8772 3 C :s -1.3871 4 C :s 0.2928 5 C :pz 1.7320 6 C :pz -5.9282 7 C :pz -1.1870 8 C :dxx -0.1765 9 C :dyy -0.1765 10 C :dzz -0.2452 11 C :dxx -0.4589 12 C :dyy -0.4589 13 C :dzz -1.5333 14 C :fxxz 0.1880 15 C :fyyz 0.1880 16 C :fzzz 0.1556 17 O :s -0.0813 18 O :s -0.5118 19 O :s 0.2461 20 O :s 5.6917 21 O :pz -0.9671 22 O :pz 0.2663 23 O :pz -2.6045 24 O :dxx 0.0263 25 O :dyy 0.0263 26 O :dzz 0.0210 27 O :dxx -0.0512 28 O :dyy -0.0512 29 O :dzz 0.9666 30 O :fxxz -0.0485 31 O :fyyz -0.0485 32 O :fzzz -0.1287 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4559 -0.6819 0.2575 0.3110 0.1699 4.6033 -0.2494 2 C :px 0.0391 0.2018 1.6494 -0.2306 -0.0493 -7.0610 1.4736 3 C :px 0.0752 -0.6494 -1.3306 -1.0229 0.4164 -0.5808 0.3734 4 C :dxz -0.0294 0.0165 0.0136 -0.0073 -0.0094 0.0242 -0.1485 5 C :dxz -0.0418 -0.0076 -0.0172 -0.4367 1.4335 -0.0929 1.1846 6 C :fxxx -0.0001 -0.0180 -0.1101 0.0180 0.0087 0.4861 -0.0568 7 C :fxyy -0.0001 -0.0180 -0.1101 0.0180 0.0087 0.4861 -0.0568 8 C :fxzz -0.0084 -0.0164 -0.1139 -0.0351 0.0730 0.5223 0.0091 9 O :px -0.7974 0.5320 -0.0817 -0.2839 -0.1104 0.0833 -0.1617 10 O :px 0.0065 -0.1090 0.0701 -1.2177 -0.7516 0.0778 0.0761 11 O :px 0.0181 0.3639 -0.0905 2.0618 -0.6105 -0.0031 -1.1376 12 O :dxz 0.0118 0.0070 -0.0140 0.0225 -0.0308 0.0039 -0.0032 13 O :dxz 0.0305 0.0006 -0.0390 -0.1079 0.1051 0.0630 1.4357 14 O :fxxx -0.0002 0.0090 -0.0067 0.0834 0.0474 -0.0038 -0.0143 15 O :fxyy -0.0002 0.0090 -0.0067 0.0834 0.0474 -0.0038 -0.0143 16 O :fxzz -0.0052 0.0092 -0.0015 0.0963 0.0284 0.0107 -0.0449 Orbital 8 9 10 11 1 C :px -0.0000 -0.0758 -0.1272 -0.9583 2 C :px -0.0000 0.6098 0.5594 6.3451 3 C :px -0.0000 -0.0146 0.4055 -0.4886 4 C :dxz 0.0000 0.8738 -0.3872 -0.1650 5 C :dxz -0.0000 -0.6376 0.7532 -0.0541 6 C :fxxx -0.2031 -0.0849 -0.1736 -0.9187 7 C :fxyy 0.6092 -0.0849 -0.1736 -0.9187 8 C :fxzz 0.0000 -0.2098 0.5822 -1.0196 9 O :px 0.0000 -2.4787 -2.3053 0.3039 10 O :px -0.0000 3.9242 3.1309 -0.2514 11 O :px 0.0000 0.4306 -0.2958 0.0038 12 O :dxz -0.0000 -0.0382 -0.0121 0.0421 13 O :dxz 0.0000 0.1517 0.4371 -0.2862 14 O :fxxx -0.0095 -0.2784 -0.2261 0.0198 15 O :fxyy 0.0284 -0.2784 -0.2261 0.0198 16 O :fxzz 0.0000 -0.2088 -0.3655 0.0108 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4559 -0.6819 0.2575 0.3110 0.1699 4.6033 -0.2494 2 C :py 0.0391 0.2018 1.6494 -0.2306 -0.0493 -7.0610 1.4736 3 C :py 0.0752 -0.6494 -1.3306 -1.0229 0.4164 -0.5808 0.3734 4 C :dyz -0.0294 0.0165 0.0136 -0.0073 -0.0094 0.0242 -0.1485 5 C :dyz -0.0418 -0.0076 -0.0172 -0.4367 1.4335 -0.0929 1.1846 6 C :fxxy -0.0001 -0.0180 -0.1101 0.0180 0.0087 0.4861 -0.0568 7 C :fyyy -0.0001 -0.0180 -0.1101 0.0180 0.0087 0.4861 -0.0568 8 C :fyzz -0.0084 -0.0164 -0.1139 -0.0351 0.0730 0.5223 0.0091 9 O :py -0.7974 0.5320 -0.0817 -0.2839 -0.1104 0.0833 -0.1617 10 O :py 0.0065 -0.1090 0.0701 -1.2177 -0.7516 0.0778 0.0761 11 O :py 0.0181 0.3639 -0.0905 2.0618 -0.6105 -0.0031 -1.1376 12 O :dyz 0.0118 0.0070 -0.0140 0.0225 -0.0308 0.0039 -0.0032 13 O :dyz 0.0305 0.0006 -0.0390 -0.1079 0.1051 0.0630 1.4357 14 O :fxxy -0.0002 0.0090 -0.0067 0.0834 0.0474 -0.0038 -0.0143 15 O :fyyy -0.0002 0.0090 -0.0067 0.0834 0.0474 -0.0038 -0.0143 16 O :fyzz -0.0052 0.0092 -0.0015 0.0963 0.0284 0.0107 -0.0449 Orbital 8 9 10 11 1 C :py -0.0000 -0.0758 -0.1272 -0.9583 2 C :py -0.0000 0.6098 0.5594 6.3451 3 C :py -0.0000 -0.0146 0.4055 -0.4886 4 C :dyz 0.0000 0.8738 -0.3872 -0.1650 5 C :dyz -0.0000 -0.6376 0.7532 -0.0541 6 C :fxxy 0.6092 -0.0849 -0.1736 -0.9187 7 C :fyyy -0.2031 -0.0849 -0.1736 -0.9187 8 C :fyzz 0.0000 -0.2098 0.5822 -1.0196 9 O :py 0.0000 -2.4787 -2.3053 0.3039 10 O :py -0.0000 3.9242 3.1309 -0.2514 11 O :py 0.0000 0.4306 -0.2958 0.0038 12 O :dyz -0.0000 -0.0382 -0.0121 0.0421 13 O :dyz 0.0000 0.1517 0.4371 -0.2862 14 O :fxxy 0.0284 -0.2784 -0.2261 0.0198 15 O :fyyy -0.0095 -0.2784 -0.2261 0.0198 16 O :fyzz 0.0000 -0.2088 -0.3655 0.0108 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0301 0.0285 0.5789 1.0175 0.1840 -0.0202 2 C :dxy 0.9854 -0.4230 -0.1688 -0.6053 0.0678 -0.1591 3 C :fxyz 0.0205 0.1140 0.8866 -0.5601 0.4308 -0.1879 4 O :dxy 0.0099 -0.0108 0.0182 0.0053 -0.2473 -1.1504 5 O :dxy 0.0812 1.0044 -0.4543 0.2803 -0.0824 0.7038 6 O :fxyz 0.0022 -0.0029 -0.0905 -0.0289 1.0399 -0.2742 Total CPU time used in SIRIUS : 0.45 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 14:41:53 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -113.1657013719751035 Iter. 1: Coupled cluster CC2 energy : -113.1652259719311502 Iter. 2: Coupled cluster CC2 energy : -113.1715419243135017 Iter. 3: Coupled cluster CC2 energy : -113.1735415324579606 Iter. 4: Coupled cluster CC2 energy : -113.1733442363906335 Iter. 5: Coupled cluster CC2 energy : -113.1733148616843749 Iter. 6: Coupled cluster CC2 energy : -113.1733237685178466 Iter. 7: Coupled cluster CC2 energy : -113.1733239030358220 Iter. 8: Coupled cluster CC2 energy : -113.1733236190091247 Iter. 9: Coupled cluster CC2 energy : -113.1733236067707367 Iter. 10: Coupled cluster CC2 energy : -113.1733236014540722 CC2 energy converged to within 0.10D-07 is -113.173323601454 Final 2-norm of the CC vector function: 4.57149762D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7822391879 Total MP2 energy: -113.1657013720 Total CC2 energy: -113.1733236015 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4081426519 11.1061265143 2 0.5007433472 13.6259196104 3 0.5503804235 14.9766131643 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.765180949517571 @@ 1 2 -112.672580254283744 @@ 1 3 -112.622943177997982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6551 % Double Excitation Contribution : 3.3449 % ||T1||/||T2|| : 5.3755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.670423 | | 3 3 | 1 1 | 151 | | -0.670423 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.063526 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.063526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3599 % Double Excitation Contribution : 4.6401 % ||T1||/||T2|| : 4.5333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.797428 | | 2 2 | 1 1 | 136 | | 0.379091 | | 3 3 | 1 1 | 151 | | 0.379091 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.045203 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.048832 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.053293 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.049455 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.053293 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.049455 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.069620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.195305 Printed all double excitations greater than 0.043082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4798 % Double Excitation Contribution : 4.5202 % ||T1||/||T2|| : 4.5959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.484118 | | 1 1 | 2 5 | 110 | | 0.461133 | | 2 2 | 1 1 | 136 | | -0.470329 | | 3 3 | 1 1 | 151 | | -0.470329 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.054583 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.089694 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.054583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.195427 Printed all double excitations greater than 0.042522 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3361941306 9.1483076555 2 0.3681918264 10.0190092521 3 0.4830753835 13.1451498633 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.837129470903406 @@ 1 2 -112.805131775018140 @@ 1 3 -112.690248217936826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1226 % Double Excitation Contribution (+/-): 0.4224 % / 0.4550 % ||T1||/||T2|| : 10.6286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.667207 | | 3 3 | 1 1 | 151 | | 0.667207 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.041833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0041 % Double Excitation Contribution (+/-): 0.2185 % / 0.7774 % ||T1||/||T2|| : 9.9706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.672188 | | 3 3 | 1 1 | 151 | | 0.672188 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.049396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8273 % Double Excitation Contribution (+/-): 0.3519 % / 0.8207 % ||T1||/||T2|| : 9.1802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.958482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.024198 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.024287 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.023362 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.024667 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.025620 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.023362 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.024667 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.025620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021658 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3291386351 8.9563178578 2 0.5233999024 14.2424358383 3 0.6096578174 16.5896331071 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.844184966361638 @@ 2 2 -112.649923699103610 @@ 2 3 -112.563665784010823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1526 % Double Excitation Contribution : 3.8474 % ||T1||/||T2|| : 4.9992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.068367 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.055716 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.039411 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049819 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.051891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.196115 Printed all double excitations greater than 0.039230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0591 % Double Excitation Contribution : 6.9409 % ||T1||/||T2|| : 3.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.914705 | | 2 1 | 1 5 | 61 | | 0.199571 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.099242 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.085473 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.073523 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.094569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.192934 Printed all double excitations greater than 0.052691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8151 % Double Excitation Contribution : 4.1849 % ||T1||/||T2|| : 4.7849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.896936 | | 2 1 | 2 5 | 62 | | 0.356542 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.088989 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.058041 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.071970 | | 4 1 3 1 | 6 8 1 5 | 108 116 | 12528 | 0.047666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195770 Printed all double excitations greater than 0.040914 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2440916811 6.6420725164 2 0.4643324509 12.6351287226 3 0.5880609972 16.0019537328 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.929231920372771 @@ 2 2 -112.708991150553288 @@ 2 3 -112.585262604285703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2912 % Double Excitation Contribution (+/-): 0.1904 % / 0.5184 % ||T1||/||T2|| : 11.8357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.950256 | | 2 1 | 2 5 | 62 | | -0.275520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.018843 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.021917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.016838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1280 % Double Excitation Contribution (+/-): 0.5453 % / 1.3267 % ||T1||/||T2|| : 7.2401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.945923 | | 2 1 | 2 4 | 47 | | -0.259237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041867 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.039282 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.046575 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.027878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198119 Printed all double excitations greater than 0.027364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7894 % Double Excitation Contribution (+/-): 0.3708 % / 0.8398 % ||T1||/||T2|| : 9.0336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.785647 | | 2 1 | 2 5 | 62 | | 0.566284 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.034323 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.026005 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.030642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022005 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3291386351 8.9563178578 2 0.5233999024 14.2424358383 3 0.6096578174 16.5896331071 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.844184966361624 @@ 3 2 -112.649923699103610 @@ 3 3 -112.563665784010823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1526 % Double Excitation Contribution : 3.8474 % ||T1||/||T2|| : 4.9992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.055716 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.068367 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.051891 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049819 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.039411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.196115 Printed all double excitations greater than 0.039230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0591 % Double Excitation Contribution : 6.9409 % ||T1||/||T2|| : 3.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.914705 | | 3 1 | 1 5 | 61 | | 0.199571 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.085473 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.099242 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.094569 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.073523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.192934 Printed all double excitations greater than 0.052691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8151 % Double Excitation Contribution : 4.1849 % ||T1||/||T2|| : 4.7849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.896936 | | 3 1 | 2 5 | 62 | | 0.356542 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.071970 | | 3 1 1 1 | 3 18 1 5 | 3 126 | 13503 | 0.047666 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.088989 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.058041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195770 Printed all double excitations greater than 0.040914 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2440916811 6.6420725164 2 0.4643324509 12.6351287226 3 0.5880609972 16.0019537328 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.929231920372757 @@ 3 2 -112.708991150553288 @@ 3 3 -112.585262604285688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2912 % Double Excitation Contribution (+/-): 0.1904 % / 0.5184 % ||T1||/||T2|| : 11.8357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.950256 | | 3 1 | 2 5 | 62 | | -0.275520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.018843 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.021917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.016838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1280 % Double Excitation Contribution (+/-): 0.5453 % / 1.3267 % ||T1||/||T2|| : 7.2401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.945923 | | 3 1 | 2 4 | 47 | | -0.259237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.046575 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041867 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.027878 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.039282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198119 Printed all double excitations greater than 0.027364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7894 % Double Excitation Contribution (+/-): 0.3708 % / 0.8398 % ||T1||/||T2|| : 9.0336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.785647 | | 3 1 | 2 5 | 62 | | 0.566284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.030642 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.034323 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.026005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022005 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3963541699 10.7853456010 2 0.4081424561 11.1061211842 3 0.7276820535 19.8012359418 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.776969431531640 @@ 4 2 -112.765181145394578 @@ 4 3 -112.445641547906277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3355 % Double Excitation Contribution : 3.6645 % ||T1||/||T2|| : 5.1272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.667135 | | 3 2 | 1 1 | 31 | | 0.667146 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.056443 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.056442 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.056442 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.056443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.196301 Printed all double excitations greater than 0.038286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7027 % Double Excitation Contribution : 4.2973 % ||T1||/||T2|| : 4.7191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.667116 | | 3 2 | 1 1 | 31 | | 0.667110 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.060281 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.060282 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.066138 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.066137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.195656 Printed all double excitations greater than 0.041460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3829 % Double Excitation Contribution : 5.6171 % ||T1||/||T2|| : 4.0991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.663994 | | 3 2 | 2 1 | 32 | | 0.663944 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.078605 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.078600 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.075001 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.075005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.194302 Printed all double excitations greater than 0.047401 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3681902967 10.0189676247 2 0.3951456147 10.7524591397 3 0.7237381007 19.6939155261 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.805133304799057 @@ 4 2 -112.778177986781742 @@ 4 3 -112.449585500732880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0040 % Double Excitation Contribution (+/-): 0.2185 % / 0.7775 % ||T1||/||T2|| : 9.9702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.672186 | | 3 2 | 1 1 | 31 | | 0.672189 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.023239 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.023238 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.026156 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.026157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7594 % Double Excitation Contribution (+/-): 0.2501 % / 0.9904 % ||T1||/||T2|| : 8.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.675643 | | 3 2 | 1 1 | 31 | | -0.675642 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.025583 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.025583 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.031494 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.031494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2972 % Double Excitation Contribution (+/-): 0.4213 % / 1.2815 % ||T1||/||T2|| : 7.5979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.675565 | | 3 2 | 2 1 | 32 | | 0.675545 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.037752 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.037752 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.035884 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.035883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.198290 Printed all double excitations greater than 0.026098 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.1733236014540722 Iter. 1: Coupled cluster CCSD energy : -113.1593410085060327 Iter. 2: Coupled cluster CCSD energy : -113.1675726166154590 Iter. 3: Coupled cluster CCSD energy : -113.1695066580667373 Iter. 4: Coupled cluster CCSD energy : -113.1695496625627158 Iter. 5: Coupled cluster CCSD energy : -113.1695818806104796 Iter. 6: Coupled cluster CCSD energy : -113.1695654723105662 Iter. 7: Coupled cluster CCSD energy : -113.1695611461584861 Iter. 8: Coupled cluster CCSD energy : -113.1695601471433719 Iter. 9: Coupled cluster CCSD energy : -113.1695596971976414 Iter. 10: Coupled cluster CCSD energy : -113.1695596701909494 Iter. 11: Coupled cluster CCSD energy : -113.1695596071390071 Iter. 12: Coupled cluster CCSD energy : -113.1695596059200426 CCSD energy converged to within 0.10D-07 is -113.169559605920 Final 2-norm of the CC vector function: 1.18682399D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7822391879 Total RSTAR energy: -113.1733236015 Total CCSD energy: -113.1695596059 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3908170089 10.6346717855 2 0.5032812242 13.6949787571 3 0.5549569179 15.1011459119 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.778742597000971 @@ 1 2 -112.666278381729825 @@ 1 3 -112.614602688058540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4834 % Double Excitation Contribution : 5.5166 % ||T1||/||T2|| : 4.1385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.660491 | | 3 3 | 1 1 | 151 | | -0.660491 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.082625 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.052024 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.082625 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.052024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.194405 Printed all double excitations greater than 0.046975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6037 % Double Excitation Contribution : 6.3963 % ||T1||/||T2|| : 3.8255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.821440 | | 2 2 | 1 1 | 136 | | 0.341122 | | 3 3 | 1 1 | 151 | | 0.341122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.052247 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.059998 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.066705 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.063996 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.066705 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.063996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193498 Printed all double excitations greater than 0.050582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7811 % Double Excitation Contribution : 6.2189 % ||T1||/||T2|| : 3.8833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.385707 | | 1 1 | 2 5 | 110 | | 0.569240 | | 2 2 | 1 1 | 136 | | -0.446002 | | 3 3 | 1 1 | 151 | | -0.446002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.059386 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.059168 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.065860 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.059168 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.050204 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.050204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.193681 Printed all double excitations greater than 0.049876 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3229076596 8.7867643894 2 0.3565408563 9.7019702282 3 0.4839449665 13.1688124205 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.846651946331590 @@ 1 2 -112.813018749586305 @@ 1 3 -112.685614639398068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0011 % Double Excitation Contribution (+/-): 0.4252 % / 0.5737 % ||T1||/||T2|| : 9.9553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.665801 | | 3 3 | 1 1 | 151 | | 0.665801 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.042132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8074 % Double Excitation Contribution (+/-): 0.1683 % / 1.0243 % ||T1||/||T2|| : 9.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.670256 | | 3 3 | 1 1 | 151 | | 0.670256 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.056174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4208 % Double Excitation Contribution (+/-): 0.2790 % / 1.3002 % ||T1||/||T2|| : 7.8944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.959823 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028210 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.028820 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.034611 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.033571 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.034611 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.033571 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.027085 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.027085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025133 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3268701260 8.8945885864 2 0.5209247866 14.1750845130 3 0.6056801825 16.4813961536 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.842689479880576 @@ 2 2 -112.648634819307830 @@ 2 3 -112.563879423448299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6206 % Double Excitation Contribution : 5.3794 % ||T1||/||T2|| : 4.1940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.930238 | | 2 1 | 2 5 | 62 | | -0.196110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074621 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.050155 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.049098 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.063990 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.082864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194546 Printed all double excitations greater than 0.046387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4704 % Double Excitation Contribution : 11.5296 % ||T1||/||T2|| : 2.7701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.894090 | | 2 1 | 2 4 | 47 | | -0.189144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.087176 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.100460 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.189537 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.092735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.188117 Printed all double excitations greater than 0.067910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6264 % Double Excitation Contribution : 5.3736 % ||T1||/||T2|| : 4.1964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.937686 | | 2 1 | 2 5 | 62 | | 0.212094 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.102987 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.067494 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.065061 | | 4 1 3 1 | 6 8 1 5 | 108 116 | 12528 | 0.046399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194552 Printed all double excitations greater than 0.046362 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2421672180 6.5897052123 2 0.4658548785 12.6765560853 3 0.5846214436 15.9083587181 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.927392387909308 @@ 2 2 -112.703704727408152 @@ 2 3 -112.584938162359705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0385 % Double Excitation Contribution (+/-): 0.1633 % / 0.7982 % ||T1||/||T2|| : 10.1489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.947488 | | 2 1 | 2 5 | 62 | | -0.279967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.020457 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.020452 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.031439 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.020619 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.025018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0399 % Double Excitation Contribution (+/-): 0.3549 % / 1.6052 % ||T1||/||T2|| : 7.0724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.942573 | | 2 1 | 2 4 | 47 | | -0.262415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.040138 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.028955 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041639 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.043512 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.028156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5276 % Double Excitation Contribution (+/-): 0.2890 % / 1.1835 % ||T1||/||T2|| : 8.1801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.846265 | | 2 1 | 2 5 | 62 | | 0.478914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025968 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.026508 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.041672 | | 1 1 2 1 | 18 8 1 5 | 93 116 | (-) 12513 | -0.025614 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.029899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024269 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3268701260 8.8945885864 2 0.5209247866 14.1750845130 3 0.6056801825 16.4813961536 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.842689479880590 @@ 3 2 -112.648634819307844 @@ 3 3 -112.563879423448299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6206 % Double Excitation Contribution : 5.3794 % ||T1||/||T2|| : 4.1940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.930238 | | 3 1 | 2 5 | 62 | | -0.196110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.050155 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074621 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.082864 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.063990 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.049098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194546 Printed all double excitations greater than 0.046387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4704 % Double Excitation Contribution : 11.5296 % ||T1||/||T2|| : 2.7701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.894090 | | 3 1 | 2 4 | 47 | | -0.189144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.087176 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.189537 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.100460 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.092735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.188117 Printed all double excitations greater than 0.067910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6264 % Double Excitation Contribution : 5.3736 % ||T1||/||T2|| : 4.1964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.937686 | | 3 1 | 2 5 | 62 | | 0.212094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.065061 | | 3 1 1 1 | 3 18 1 5 | 3 126 | 13503 | 0.046399 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.102987 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.067494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194552 Printed all double excitations greater than 0.046362 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2421672180 6.5897052123 2 0.4658548785 12.6765560853 3 0.5846214436 15.9083587181 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.927392387909308 @@ 3 2 -112.703704727408152 @@ 3 3 -112.584938162359720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0385 % Double Excitation Contribution (+/-): 0.1633 % / 0.7982 % ||T1||/||T2|| : 10.1489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.947488 | | 3 1 | 2 5 | 62 | | -0.279967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.020457 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.020452 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.020619 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.031439 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.025018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0399 % Double Excitation Contribution (+/-): 0.3549 % / 1.6052 % ||T1||/||T2|| : 7.0724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.942573 | | 3 1 | 2 4 | 47 | | -0.262415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041639 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.040138 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.043512 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.028156 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.028955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5276 % Double Excitation Contribution (+/-): 0.2890 % / 1.1835 % ||T1||/||T2|| : 8.1801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.846265 | | 3 1 | 2 5 | 62 | | 0.478914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025968 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.026508 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.029899 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.041672 | | 3 1 1 1 | 3 18 2 5 | 18 126 | (-) 13518 | -0.025614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024269 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3852997973 10.4845408205 2 0.3908159912 10.6346440918 3 0.7211691406 19.6240105663 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.784259808615886 @@ 4 2 -112.778743614726068 @@ 4 3 -112.448390465282287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0432 % Double Excitation Contribution : 4.9568 % ||T1||/||T2|| : 4.3789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.660999 | | 3 2 | 1 1 | 31 | | 0.660999 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.068432 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.068432 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068432 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.068432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.194980 Printed all double excitations greater than 0.044528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7089 % Double Excitation Contribution : 7.2911 % ||T1||/||T2|| : 3.5659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.654266 | | 3 2 | 1 1 | 31 | | 0.654266 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.089248 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.076862 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.076862 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.086843 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.086843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.192571 Printed all double excitations greater than 0.054004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2923 % Double Excitation Contribution : 7.7077 % ||T1||/||T2|| : 3.4603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.652707 | | 3 2 | 2 1 | 32 | | 0.652700 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.081545 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.081544 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.069499 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.069500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.192138 Printed all double excitations greater than 0.055526 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3565424954 9.7020148301 2 0.3787038888 10.3050570207 3 0.7166992823 19.5023795332 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.813017110496986 @@ 4 2 -112.790855717090707 @@ 4 3 -112.452860323636870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8075 % Double Excitation Contribution (+/-): 0.1683 % / 1.0242 % ||T1||/||T2|| : 9.1026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.670250 | | 3 2 | 1 1 | 31 | | 0.670250 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.024230 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.024230 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.031949 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.031948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1298 % Double Excitation Contribution (+/-): 0.1862 % / 1.6840 % ||T1||/||T2|| : 7.2437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.671755 | | 3 2 | 1 1 | 31 | | -0.671755 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.046093 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.028049 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.028049 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.041190 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.041190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7817 % Double Excitation Contribution (+/-): 0.2665 % / 1.9518 % ||T1||/||T2|| : 6.6393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.671914 | | 3 2 | 2 1 | 32 | | 0.671921 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.031241 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.039448 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.039449 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.031242 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.035956 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.035955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029788 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.1695596059200426 Iter. 1: Coupled cluster CC3 energy : -113.1885034859873400 Iter. 2: Coupled cluster CC3 energy : -113.1872937416915050 Iter. 3: Coupled cluster CC3 energy : -113.1878619702742554 Iter. 4: Coupled cluster CC3 energy : -113.1880416046944617 Iter. 5: Coupled cluster CC3 energy : -113.1880277755577993 Iter. 6: Coupled cluster CC3 energy : -113.1880319834122730 Iter. 7: Coupled cluster CC3 energy : -113.1880331753380915 Iter. 8: Coupled cluster CC3 energy : -113.1880331664450949 CC3 energy converged to within 0.10D-07 is -113.188033166445 Final 2-norm of the CC vector function: 4.34053099D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7822391879 Total RSTAR energy: -113.1695596059 Total CC3 energy: -113.1880331664 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.554957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3897839697 10.6065613571 2 0.4952988307 13.4777667804 3 0.5476454669 14.9021912120 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.798249196791744 @@ 1 2 -112.692734335762992 @@ 1 3 -112.640387699495832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1573 % Double Excitation Contribution : 6.8427 % ||T1||/||T2|| : 3.6897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.656361 | | 3 3 | 1 1 | 151 | | -0.656361 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.094529 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.059733 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.094529 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.059733 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.056401 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.056401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.193036 Printed all double excitations greater than 0.052317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7652 % Double Excitation Contribution : 8.2348 % ||T1||/||T2|| : 3.3382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.839293 | | 2 2 | 1 1 | 136 | | 0.307395 | | 3 3 | 1 1 | 151 | | 0.307395 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.062016 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.066669 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.078673 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.075749 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.078673 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.075749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.191588 Printed all double excitations greater than 0.057393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5368 % Double Excitation Contribution : 8.4632 % ||T1||/||T2|| : 3.2888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.368374 | | 1 1 | 2 5 | 110 | | 0.590112 | | 2 2 | 1 1 | 136 | | -0.430423 | | 3 3 | 1 1 | 151 | | -0.430423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.065758 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.071699 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.082995 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.071699 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.061639 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.061639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191350 Printed all double excitations greater than 0.058183 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= 0.547645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389803 10.607066 2 0.495332 13.478677 3 0.547658 14.902535 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.640375057180677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1606 % Double Excitation Contribution : 6.8394 % ||T1||/||T2|| : 3.6907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.656373 | | 3 3 | 1 1 | 151 | | -0.656373 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.094500 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.059713 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.094500 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.059713 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.056384 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.056384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.193039 Printed all double excitations greater than 0.052304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7696 % Double Excitation Contribution : 8.2304 % ||T1||/||T2|| : 3.3392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.839170 | | 2 2 | 1 1 | 136 | | 0.307578 | | 3 3 | 1 1 | 151 | | 0.307578 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.061981 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.066648 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.078648 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.075718 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.078648 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.075718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191593 Printed all double excitations greater than 0.057377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5448 % Double Excitation Contribution : 8.4552 % ||T1||/||T2|| : 3.2904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.368591 | | 1 1 | 2 5 | 110 | | 0.590060 | | 2 2 | 1 1 | 136 | | -0.430412 | | 3 3 | 1 1 | 151 | | -0.430412 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.065743 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.071639 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.082889 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.071639 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.061607 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.061607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191358 Printed all double excitations greater than 0.058156 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= 0.495332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389934 10.610639 2 0.495558 13.484815 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= 0.495558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389934 10.610631 2 0.495557 13.484796 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.692476030292653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1946 % Double Excitation Contribution : 6.8054 % ||T1||/||T2|| : 3.7006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.656488 | | 3 3 | 1 1 | 151 | | -0.656488 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.094160 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.059500 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.094160 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.059500 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.056109 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.056109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.193075 Printed all double excitations greater than 0.052174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8117 % Double Excitation Contribution : 8.1883 % ||T1||/||T2|| : 3.3485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.838132 | | 2 2 | 1 1 | 136 | | 0.309213 | | 3 3 | 1 1 | 151 | | 0.309213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.061692 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.066442 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.078354 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.075423 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.078354 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.075423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.191637 Printed all double excitations greater than 0.057230 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390191 10.617641 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390191 10.617633 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.797842326133321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2577 % Double Excitation Contribution : 6.7423 % ||T1||/||T2|| : 3.7191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.656706 | | 3 3 | 1 1 | 151 | | -0.656706 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.093551 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.059138 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.093551 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.059138 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.055545 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.055545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.193140 Printed all double excitations greater than 0.051932 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.483945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3264653192 8.8835732326 2 0.3585742415 9.7573014524 3 0.4751556054 12.9296417371 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.861567847222176 @@ 1 2 -112.829458924977757 @@ 1 3 -112.712877561080077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7609 % Double Excitation Contribution (+/-): 0.5798 % / 0.6593 % ||T1||/||T2|| : 8.9277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.665807 | | 3 3 | 1 1 | 151 | | 0.665807 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.052224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5002 % Double Excitation Contribution (+/-): 0.1917 % / 1.3081 % ||T1||/||T2|| : 8.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.669841 | | 3 3 | 1 1 | 151 | | 0.669841 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.068087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0107 % Double Excitation Contribution (+/-): 0.3376 % / 1.6517 % ||T1||/||T2|| : 7.0192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.959657 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031053 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.030480 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.039741 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.038556 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.039741 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.038556 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.033158 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.033158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028209 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= 0.475156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326452 8.883198 2 0.358565 9.757049 3 0.475184 12.930426 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.712848747418448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7609 % Double Excitation Contribution (+/-): 0.5798 % / 0.6593 % ||T1||/||T2|| : 8.9277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.665807 | | 3 3 | 1 1 | 151 | | 0.665807 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.052224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5002 % Double Excitation Contribution (+/-): 0.1917 % / 1.3081 % ||T1||/||T2|| : 8.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.669841 | | 3 3 | 1 1 | 151 | | 0.669841 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.068087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0107 % Double Excitation Contribution (+/-): 0.3376 % / 1.6517 % ||T1||/||T2|| : 7.0192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.959657 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031053 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.030480 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.039741 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.038556 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.039741 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.038556 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.033158 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.033158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028209 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= 0.358565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326470 8.883697 2 0.358676 9.760079 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= 0.358676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326470 8.883701 2 0.358676 9.760082 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.829356733160310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7747 % Double Excitation Contribution (+/-): 0.5689 % / 0.6564 % ||T1||/||T2|| : 8.9784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.665833 | | 3 3 | 1 1 | 151 | | 0.665833 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.051485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5177 % Double Excitation Contribution (+/-): 0.1908 % / 1.2916 % ||T1||/||T2|| : 8.1524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.669881 | | 3 3 | 1 1 | 151 | | 0.669881 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.067323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024350 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326480 8.883974 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.861553127779999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7775 % Double Excitation Contribution (+/-): 0.5669 % / 0.6556 % ||T1||/||T2|| : 8.9890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.665842 | | 3 3 | 1 1 | 151 | | 0.665842 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.051362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022113 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.605680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3222651557 8.7692809683 2 0.5100480291 13.8791128847 3 0.6036313152 16.4256436392 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.865768010780201 @@ 2 2 -112.677985137371337 @@ 2 3 -112.584401851239434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0997 % Double Excitation Contribution : 6.9003 % ||T1||/||T2|| : 3.6732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.926661 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.088252 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.061561 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.060070 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068880 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.100592 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.052624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.192976 Printed all double excitations greater than 0.052537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2547 % Double Excitation Contribution : 19.7453 % ||T1||/||T2|| : 2.0161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.851088 | | 2 1 | 2 4 | 47 | | -0.188586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.122930 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.097779 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.139435 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.259971 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.136457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.179170 Printed all double excitations greater than 0.088871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9947 % Double Excitation Contribution : 7.0053 % ||T1||/||T2|| : 3.6435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.882380 | | 2 1 | 2 5 | 62 | | 0.360896 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.114662 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.069049 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.074240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192868 Printed all double excitations greater than 0.052935 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= 0.603631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322273 8.769499 2 0.510057 13.879356 3 0.603632 16.425671 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.584400847803906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0999 % Double Excitation Contribution : 6.9001 % ||T1||/||T2|| : 3.6732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.926658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.088255 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.061564 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.060066 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068879 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.100586 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.052620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.192977 Printed all double excitations greater than 0.052536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2544 % Double Excitation Contribution : 19.7456 % ||T1||/||T2|| : 2.0160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.851083 | | 2 1 | 2 4 | 47 | | -0.188583 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.122926 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.097776 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.139437 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.259975 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.136459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.179170 Printed all double excitations greater than 0.088872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9947 % Double Excitation Contribution : 7.0053 % ||T1||/||T2|| : 3.6435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.882379 | | 2 1 | 2 5 | 62 | | 0.360897 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.114662 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.069048 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.074240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192867 Printed all double excitations greater than 0.052935 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= 0.510057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322665 8.780152 2 0.510537 13.892418 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= 0.510537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322663 8.780105 2 0.510535 13.892366 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.677498089633218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1506 % Double Excitation Contribution : 6.8494 % ||T1||/||T2|| : 3.6878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.926719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.087738 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.061055 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.059836 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068751 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.100135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.193029 Printed all double excitations greater than 0.052343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6179 % Double Excitation Contribution : 19.3821 % ||T1||/||T2|| : 2.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.852993 | | 2 1 | 2 4 | 47 | | -0.188495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.120795 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.095782 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.137810 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.257605 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.135195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.179575 Printed all double excitations greater than 0.088050 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323369 8.799325 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323367 8.799265 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.864666101379726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2420 % Double Excitation Contribution : 6.7580 % ||T1||/||T2|| : 3.7145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.926838 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.086819 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.060198 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.059429 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068517 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.099325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.193124 Printed all double excitations greater than 0.051992 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.584621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2387965748 6.4979853444 2 0.4632453563 12.6055473738 3 0.5802303779 15.7888717447 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.949236591663535 @@ 2 2 -112.724787810143226 @@ 2 3 -112.607802788495320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7654 % Double Excitation Contribution (+/-): 0.2071 % / 1.0275 % ||T1||/||T2|| : 8.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.948691 | | 2 1 | 2 5 | 62 | | -0.271907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.024519 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023701 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.039738 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.022256 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.032428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7151 % Double Excitation Contribution (+/-): 0.5970 % / 2.6879 % ||T1||/||T2|| : 5.4261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.935394 | | 2 1 | 2 4 | 47 | | -0.261491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.055251 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.042134 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.059359 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.065427 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.045988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196688 Printed all double excitations greater than 0.036248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4708 % Double Excitation Contribution (+/-): 0.8033 % / 4.7258 % ||T1||/||T2|| : 4.1335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.648639 | | 2 1 | 1 5 | 61 | | 0.200089 | | 2 1 | 2 5 | 62 | | 0.681870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.064616 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.115387 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.061319 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.108552 | | 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | -0.053519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194392 Printed all double excitations greater than 0.047028 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= 0.580230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238811 6.498377 2 0.463251 12.605707 3 0.580246 15.789309 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.607786731021221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7654 % Double Excitation Contribution (+/-): 0.2070 % / 1.0275 % ||T1||/||T2|| : 8.9443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.948691 | | 2 1 | 2 5 | 62 | | -0.271911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.024516 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023701 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.039739 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.022256 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.032428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7176 % Double Excitation Contribution (+/-): 0.5965 % / 2.6860 % ||T1||/||T2|| : 5.4282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.935407 | | 2 1 | 2 4 | 47 | | -0.261504 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.055219 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.042101 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.059320 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.065404 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.045980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196690 Printed all double excitations greater than 0.036235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4723 % Double Excitation Contribution (+/-): 0.8031 % / 4.7246 % ||T1||/||T2|| : 4.1341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.648660 | | 2 1 | 1 5 | 61 | | 0.200090 | | 2 1 | 2 5 | 62 | | 0.681858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.064610 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.115376 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.061316 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.108540 | | 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | -0.053510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194394 Printed all double excitations greater than 0.047022 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= 0.463251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239288 6.511353 2 0.463411 12.610060 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= 0.463411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239287 6.511341 2 0.463412 12.610082 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.724621149749566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7755 % Double Excitation Contribution (+/-): 0.2056 % / 1.0188 % ||T1||/||T2|| : 8.9815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.948641 | | 2 1 | 2 5 | 62 | | -0.272257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.024344 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023575 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.039469 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.022223 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.032153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8069 % Double Excitation Contribution (+/-): 0.5781 % / 2.6151 % ||T1||/||T2|| : 5.5061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.935946 | | 2 1 | 2 4 | 47 | | -0.261449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.054142 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.041049 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.058086 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.064177 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.045179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035739 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240080 6.532901 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240078 6.532851 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.947955317273625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7923 % Double Excitation Contribution (+/-): 0.2032 % / 1.0045 % ||T1||/||T2|| : 9.0443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.948562 | | 2 1 | 2 5 | 62 | | -0.272819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.024059 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023371 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.039045 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.022168 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.031675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021979 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.605680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3222651557 8.7692809683 2 0.5100480291 13.8791128847 3 0.6036313152 16.4256436392 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.865768010780201 @@ 3 2 -112.677985137371337 @@ 3 3 -112.584401851239434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0997 % Double Excitation Contribution : 6.9003 % ||T1||/||T2|| : 3.6732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.926661 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.061561 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.088252 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.100592 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068880 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.060070 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.052624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.192976 Printed all double excitations greater than 0.052537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2547 % Double Excitation Contribution : 19.7453 % ||T1||/||T2|| : 2.0161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.851088 | | 3 1 | 2 4 | 47 | | -0.188586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.097779 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.122930 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.259971 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.139435 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.136457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.179170 Printed all double excitations greater than 0.088871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9947 % Double Excitation Contribution : 7.0053 % ||T1||/||T2|| : 3.6435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.882380 | | 3 1 | 2 5 | 62 | | 0.360896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.074240 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.114662 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.069049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192868 Printed all double excitations greater than 0.052935 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= 0.603631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322273 8.769499 2 0.510057 13.879356 3 0.603632 16.425671 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.584400847803920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0999 % Double Excitation Contribution : 6.9001 % ||T1||/||T2|| : 3.6732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.926658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.061564 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.088255 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.100586 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068879 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.060066 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.052620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.192977 Printed all double excitations greater than 0.052536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2544 % Double Excitation Contribution : 19.7456 % ||T1||/||T2|| : 2.0160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.851083 | | 3 1 | 2 4 | 47 | | -0.188583 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.097776 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.122926 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.259975 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.139437 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.136459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.179170 Printed all double excitations greater than 0.088872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9947 % Double Excitation Contribution : 7.0053 % ||T1||/||T2|| : 3.6435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.882379 | | 3 1 | 2 5 | 62 | | 0.360897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.074240 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.114662 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.069048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192867 Printed all double excitations greater than 0.052935 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= 0.510057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322665 8.780152 2 0.510537 13.892418 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= 0.510537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322663 8.780105 2 0.510535 13.892366 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.677498089633204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1506 % Double Excitation Contribution : 6.8494 % ||T1||/||T2|| : 3.6878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.926719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.061055 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.087738 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.100135 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068751 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.059836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.193029 Printed all double excitations greater than 0.052343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6179 % Double Excitation Contribution : 19.3821 % ||T1||/||T2|| : 2.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.852993 | | 3 1 | 2 4 | 47 | | -0.188495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.095782 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.120795 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.257605 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.137810 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.135195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.179575 Printed all double excitations greater than 0.088050 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323369 8.799325 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323367 8.799265 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.864666101379726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2420 % Double Excitation Contribution : 6.7580 % ||T1||/||T2|| : 3.7145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.926838 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.060198 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.086819 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.099325 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068517 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.059429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.193124 Printed all double excitations greater than 0.051992 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.584621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2387965748 6.4979853444 2 0.4632453563 12.6055473738 3 0.5802303779 15.7888717447 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.949236591663535 @@ 3 2 -112.724787810143226 @@ 3 3 -112.607802788495334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7654 % Double Excitation Contribution (+/-): 0.2071 % / 1.0275 % ||T1||/||T2|| : 8.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.948691 | | 3 1 | 2 5 | 62 | | -0.271907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.024519 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023701 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.022256 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.039738 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.032428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7151 % Double Excitation Contribution (+/-): 0.5970 % / 2.6879 % ||T1||/||T2|| : 5.4261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.935394 | | 3 1 | 2 4 | 47 | | -0.261491 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.059359 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.055251 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.065427 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.045988 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.042134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196688 Printed all double excitations greater than 0.036248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4708 % Double Excitation Contribution (+/-): 0.8033 % / 4.7258 % ||T1||/||T2|| : 4.1335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.648639 | | 3 1 | 1 5 | 61 | | 0.200089 | | 3 1 | 2 5 | 62 | | 0.681870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.115387 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.061319 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.064616 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.108552 | | 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | -0.053519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194392 Printed all double excitations greater than 0.047028 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= 0.580230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238811 6.498377 2 0.463251 12.605707 3 0.580246 15.789309 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.607786731021235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7654 % Double Excitation Contribution (+/-): 0.2070 % / 1.0275 % ||T1||/||T2|| : 8.9443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.948691 | | 3 1 | 2 5 | 62 | | -0.271911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.024516 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023701 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.022256 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.039739 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.032428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7176 % Double Excitation Contribution (+/-): 0.5965 % / 2.6860 % ||T1||/||T2|| : 5.4282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.935407 | | 3 1 | 2 4 | 47 | | -0.261504 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.059320 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.055219 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.065404 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.045980 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.042101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196690 Printed all double excitations greater than 0.036235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4723 % Double Excitation Contribution (+/-): 0.8031 % / 4.7246 % ||T1||/||T2|| : 4.1341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.648660 | | 3 1 | 1 5 | 61 | | 0.200090 | | 3 1 | 2 5 | 62 | | 0.681858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.115376 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.061316 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.064610 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.108540 | | 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | -0.053510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194394 Printed all double excitations greater than 0.047022 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= 0.463251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239288 6.511353 2 0.463411 12.610060 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= 0.463411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239287 6.511341 2 0.463412 12.610082 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.724621149749566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7755 % Double Excitation Contribution (+/-): 0.2056 % / 1.0188 % ||T1||/||T2|| : 8.9815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.948641 | | 3 1 | 2 5 | 62 | | -0.272257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.024344 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023575 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.022223 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.039469 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.032153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8069 % Double Excitation Contribution (+/-): 0.5781 % / 2.6151 % ||T1||/||T2|| : 5.5061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.935946 | | 3 1 | 2 4 | 47 | | -0.261449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.058086 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.054142 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.064177 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.045179 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.041049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035739 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240080 6.532901 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240078 6.532851 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.947955317273625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7923 % Double Excitation Contribution (+/-): 0.2032 % / 1.0045 % ||T1||/||T2|| : 9.0443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.948562 | | 3 1 | 2 5 | 62 | | -0.272819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.024059 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023371 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.022168 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.039045 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.031675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021979 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.721169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3846710292 10.4674311689 2 0.3893286554 10.5941716274 3 0.6526750822 17.7601924248 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.803362137284324 @@ 4 2 -112.798704510995591 @@ 4 3 -112.535358084289058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5341 % Double Excitation Contribution : 6.4659 % ||T1||/||T2|| : 3.8034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.656145 | | 3 2 | 1 1 | 31 | | 0.656145 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.083584 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.083584 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.083584 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.083584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.193426 Printed all double excitations greater than 0.050856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6219 % Double Excitation Contribution : 9.3781 % ||T1||/||T2|| : 3.1086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.647383 | | 3 2 | 1 1 | 31 | | 0.647383 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.113420 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.088502 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.088502 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.100362 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.100362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.190391 Printed all double excitations greater than 0.061248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3515 % Double Excitation Contribution : 96.6485 % ||T1||/||T2|| : 0.1862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.068948 | | 3 2 | 1 1 | 31 | | 0.068948 | | 4 1 | 1 4 | 19 | | -0.042144 | | 4 1 | 1 5 | 25 | | 0.144044 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.251962 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.251962 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.818921 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.229983 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.229983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.036614 Printed all double excitations greater than 0.196620 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= 0.652675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384800 10.470927 2 0.389522 10.599427 3 0.654872 17.819972 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= 0.654872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384795 10.470818 2 0.389516 10.599270 3 0.654803 17.818107 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.533229777857784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5872 % Double Excitation Contribution : 6.4128 % ||T1||/||T2|| : 3.8202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.656323 | | 3 2 | 1 1 | 31 | | 0.656323 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.083032 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.083032 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.083032 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.083032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.193481 Printed all double excitations greater than 0.050647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6978 % Double Excitation Contribution : 9.3022 % ||T1||/||T2|| : 3.1225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.647651 | | 3 2 | 1 1 | 31 | | 0.647651 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.112556 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.088072 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.088072 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.099846 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.099846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.190471 Printed all double excitations greater than 0.060999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3699 % Double Excitation Contribution : 96.6301 % ||T1||/||T2|| : 0.1867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.068320 | | 3 2 | 1 1 | 31 | | 0.068320 | | 4 1 | 1 4 | 19 | | -0.042339 | | 4 1 | 1 5 | 25 | | 0.145336 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.251230 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.251230 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.818792 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.230693 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.230693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.036715 Printed all double excitations greater than 0.196601 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= 0.389516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385267 10.483660 2 0.390191 10.617647 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= 0.390191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385266 10.483631 2 0.390190 10.617607 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.797843277702512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7619 % Double Excitation Contribution : 6.2381 % ||T1||/||T2|| : 3.8769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.656930 | | 3 2 | 1 1 | 31 | | 0.656930 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.081223 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.081223 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.081223 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.081223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.193661 Printed all double excitations greater than 0.049953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9491 % Double Excitation Contribution : 9.0509 % ||T1||/||T2|| : 3.1700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.648527 | | 3 2 | 1 1 | 31 | | 0.648527 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.109645 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.086671 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.086671 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.098125 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.098125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.190735 Printed all double excitations greater than 0.060169 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.385266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385274 10.483844 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.802758993549645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7619 % Double Excitation Contribution : 6.2381 % ||T1||/||T2|| : 3.8769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.656930 | | 3 2 | 1 1 | 31 | | 0.656930 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.081223 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.081223 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.081223 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.081223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.193661 Printed all double excitations greater than 0.049953 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.716699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3583881523 9.7522377087 2 0.3774414383 10.2707039930 3 0.6118509755 16.6493119733 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.829645014137895 @@ 4 2 -112.810591728193614 @@ 4 3 -112.576182190955379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4611 % Double Excitation Contribution (+/-): 0.1936 % / 1.3454 % ||T1||/||T2|| : 7.9988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.669721 | | 3 2 | 1 1 | 31 | | 0.669721 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.030087 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.030087 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.039710 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.039710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5201 % Double Excitation Contribution (+/-): 0.2225 % / 2.2573 % ||T1||/||T2|| : 6.2709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.670240 | | 3 2 | 1 1 | 31 | | -0.670241 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.060587 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.032802 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.032802 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.048906 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.048907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.031495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8729 % Double Excitation Contribution (+/-): 7.8144 % / 88.3127 % ||T1||/||T2|| : 0.2007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.130964 | | 2 3 | 2 1 | 47 | | -0.041089 | | 3 2 | 1 1 | 31 | | -0.130964 | | 3 2 | 2 1 | 32 | | 0.041089 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.259745 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.241251 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | 0.259742 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.755646 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.229485 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.229485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.039360 Printed all double excitations greater than 0.196089 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= 0.611851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358468 9.754416 2 0.377709 10.277978 3 0.615375 16.745199 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= 0.615375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358473 9.754535 2 0.377710 10.278015 3 0.615261 16.742102 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= 0.615261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358472 9.754532 2 0.377710 10.278014 3 0.615265 16.742202 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.572768542600485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4798 % Double Excitation Contribution (+/-): 0.1926 % / 1.3276 % ||T1||/||T2|| : 8.0486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.669772 | | 3 2 | 1 1 | 31 | | 0.669772 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.029702 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.029702 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.039280 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.039280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5546 % Double Excitation Contribution (+/-): 0.2211 % / 2.2243 % ||T1||/||T2|| : 6.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.670349 | | 3 2 | 1 1 | 31 | | -0.670349 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.059787 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.032466 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.032466 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.048454 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.048454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197539 Printed all double excitations greater than 0.031276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7470 % Double Excitation Contribution (+/-): 7.7812 % / 88.4718 % ||T1||/||T2|| : 0.1973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.128943 | | 2 3 | 2 1 | 47 | | -0.039849 | | 3 2 | 1 1 | 31 | | -0.128943 | | 3 2 | 2 1 | 32 | | 0.039849 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.258719 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.240683 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | 0.258719 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.756588 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.230660 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.230660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.038714 Printed all double excitations greater than 0.196217 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= 0.377710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358659 9.759614 2 0.378251 10.292738 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= 0.378251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358660 9.759628 2 0.378251 10.292744 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.809781755315100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5151 % Double Excitation Contribution (+/-): 0.1909 % / 1.2941 % ||T1||/||T2|| : 8.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.669869 | | 3 2 | 1 1 | 31 | | 0.669869 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.028983 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.028983 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.038456 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.024372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6203 % Double Excitation Contribution (+/-): 0.2185 % / 2.1613 % ||T1||/||T2|| : 6.4048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.670549 | | 3 2 | 1 1 | 31 | | -0.670549 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.058246 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.031854 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.031854 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.047570 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.047570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197606 Printed all double excitations greater than 0.030853 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358679 9.760159 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.829353903642343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5172 % Double Excitation Contribution (+/-): 0.1907 % / 1.2921 % ||T1||/||T2|| : 8.1511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.669880 | | 3 2 | 1 1 | 31 | | 0.669880 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.028944 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.028944 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.038412 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024354 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7822391879 Total MP2 energy: -113.1657013720 Total CC2 energy: -113.1733236015 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4081427 | 11.10613 | 89576.957 | 96.66 | | ^1A1 | 2 | 0.5007433 | 13.62592 | 109900.461 | 95.36 | | ^1A1 | 3 | 0.5503804 | 14.97661 | 120794.539 | 95.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3361941 | 9.14831 | 73786.082 | 99.12 | | ^3A1 | 2 | 0.3681918 | 10.01901 | 80808.765 | 99.00 | | ^3A1 | 3 | 0.4830754 | 13.14515 | 106022.791 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3291386 | 8.95632 | 72237.580 | 96.15 | | ^1B1 | 2 | 0.5233999 | 14.24244 | 114873.000 | 93.06 | | ^1B1 | 3 | 0.6096578 | 16.58963 | 133804.424 | 95.82 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2440917 | 6.64207 | 53571.931 | 99.29 | | ^3B1 | 2 | 0.4643325 | 12.63513 | 101909.193 | 98.13 | | ^3B1 | 3 | 0.5880610 | 16.00195 | 129064.469 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3291386 | 8.95632 | 72237.580 | 96.15 | | ^1B2 | 2 | 0.5233999 | 14.24244 | 114873.000 | 93.06 | | ^1B2 | 3 | 0.6096578 | 16.58963 | 133804.424 | 95.82 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2440917 | 6.64207 | 53571.931 | 99.29 | | ^3B2 | 2 | 0.4643325 | 12.63513 | 101909.193 | 98.13 | | ^3B2 | 3 | 0.5880610 | 16.00195 | 129064.469 | 98.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3963542 | 10.78535 | 86989.685 | 96.34 | | ^1A2 | 2 | 0.4081425 | 11.10612 | 89576.914 | 95.70 | | ^1A2 | 3 | 0.7276821 | 19.80124 | 159707.749 | 94.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3681903 | 10.01897 | 80808.429 | 99.00 | | ^3A2 | 2 | 0.3951456 | 10.75246 | 86724.437 | 98.76 | | ^3A2 | 3 | 0.7237381 | 19.69392 | 158842.151 | 98.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7651809495 2 ^1A1 -112.6725802543 3 ^1A1 -112.6229431780 1 ^3A1 -112.8371294709 2 ^3A1 -112.8051317750 3 ^3A1 -112.6902482179 1 ^1B1 -112.8441849664 2 ^1B1 -112.6499236991 3 ^1B1 -112.5636657840 1 ^3B1 -112.9292319204 2 ^3B1 -112.7089911506 3 ^3B1 -112.5852626043 1 ^1B2 -112.8441849664 2 ^1B2 -112.6499236991 3 ^1B2 -112.5636657840 1 ^3B2 -112.9292319204 2 ^3B2 -112.7089911506 3 ^3B2 -112.5852626043 1 ^1A2 -112.7769694315 2 ^1A2 -112.7651811454 3 ^1A2 -112.4456415479 1 ^3A2 -112.8051333048 2 ^3A2 -112.7781779868 3 ^3A2 -112.4495855007 Total SCF energy: -112.7822391879 Total RSTAR energy: -113.1733236015 Total CCSD energy: -113.1695596059 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3908170 | 10.63467 | 85774.418 | 94.48 | | ^1A1 | 2 | 0.5032812 | 13.69498 | 110457.460 | 93.60 | | ^1A1 | 3 | 0.5549569 | 15.10115 | 121798.964 | 93.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3229077 | 8.78676 | 70870.039 | 99.00 | | ^3A1 | 2 | 0.3565409 | 9.70197 | 78251.672 | 98.81 | | ^3A1 | 3 | 0.4839450 | 13.16881 | 106213.642 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3268701 | 8.89459 | 71739.700 | 94.62 | | ^1B1 | 2 | 0.5209248 | 14.17508 | 114329.774 | 88.47 | | ^1B1 | 3 | 0.6056802 | 16.48140 | 132931.434 | 94.63 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2421672 | 6.58971 | 53149.560 | 99.04 | | ^3B1 | 2 | 0.4658549 | 12.67656 | 102243.327 | 98.04 | | ^3B1 | 3 | 0.5846214 | 15.90836 | 128309.575 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3268701 | 8.89459 | 71739.700 | 94.62 | | ^1B2 | 2 | 0.5209248 | 14.17508 | 114329.774 | 88.47 | | ^1B2 | 3 | 0.6056802 | 16.48140 | 132931.434 | 94.63 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2421672 | 6.58971 | 53149.560 | 99.04 | | ^3B2 | 2 | 0.4658549 | 12.67656 | 102243.327 | 98.04 | | ^3B2 | 3 | 0.5846214 | 15.90836 | 128309.575 | 98.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3852998 | 10.48454 | 84563.530 | 95.04 | | ^1A2 | 2 | 0.3908160 | 10.63464 | 85774.195 | 92.71 | | ^1A2 | 3 | 0.7211691 | 19.62401 | 158278.330 | 92.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3565425 | 9.70201 | 78252.032 | 98.81 | | ^3A2 | 2 | 0.3787039 | 10.30506 | 83115.896 | 98.13 | | ^3A2 | 3 | 0.7166993 | 19.50238 | 157297.309 | 97.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7787425970 2 ^1A1 -112.6662783817 3 ^1A1 -112.6146026881 1 ^3A1 -112.8466519463 2 ^3A1 -112.8130187496 3 ^3A1 -112.6856146394 1 ^1B1 -112.8426894799 2 ^1B1 -112.6486348193 3 ^1B1 -112.5638794234 1 ^3B1 -112.9273923879 2 ^3B1 -112.7037047274 3 ^3B1 -112.5849381624 1 ^1B2 -112.8426894799 2 ^1B2 -112.6486348193 3 ^1B2 -112.5638794234 1 ^3B2 -112.9273923879 2 ^3B2 -112.7037047274 3 ^3B2 -112.5849381624 1 ^1A2 -112.7842598086 2 ^1A2 -112.7787436147 3 ^1A2 -112.4483904653 1 ^3A2 -112.8130171105 2 ^3A2 -112.7908557171 3 ^3A2 -112.4528603236 Total SCF energy: -112.7822391879 Total RSTAR energy: -113.1695596059 Total CC3 energy: -113.1880331664 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3901908 | 10.61763 | 85636.990 | 93.26 | | ^1A1 | 2 | 0.4955571 | 13.48480 | 108762.219 | 91.81 | | ^1A1 | 3 | 0.5476581 | 14.90254 | 120197.061 | 91.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3264800 | 8.88397 | 71654.085 | 98.78 | | ^3A1 | 2 | 0.3586764 | 9.76008 | 78720.377 | 98.52 | | ^3A1 | 3 | 0.4751844 | 12.93043 | 104290.924 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3233671 | 8.79927 | 70970.867 | 93.24 | | ^1B1 | 2 | 0.5105351 | 13.89237 | 112049.497 | 80.62 | | ^1B1 | 3 | 0.6036323 | 16.42567 | 132481.979 | 92.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2400778 | 6.53285 | 52690.997 | 98.79 | | ^3B1 | 2 | 0.4634120 | 12.61008 | 101707.181 | 96.81 | | ^3B1 | 3 | 0.5802464 | 15.78931 | 127349.371 | 94.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3233671 | 8.79927 | 70970.867 | 93.24 | | ^1B2 | 2 | 0.5105351 | 13.89237 | 112049.497 | 80.62 | | ^1B2 | 3 | 0.6036323 | 16.42567 | 132481.979 | 92.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2400778 | 6.53285 | 52690.997 | 98.79 | | ^3B2 | 2 | 0.4634120 | 12.61008 | 101707.181 | 96.81 | | ^3B2 | 3 | 0.5802464 | 15.78931 | 127349.371 | 94.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3852742 | 10.48384 | 84557.906 | 93.76 | | ^1A2 | 2 | 0.3901899 | 10.61761 | 85636.781 | 90.95 | | ^1A2 | 3 | 0.6548034 | 17.81811 | 143712.731 | 3.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3586793 | 9.76016 | 78720.998 | 98.52 | | ^3A2 | 2 | 0.3782514 | 10.29274 | 83016.588 | 97.62 | | ^3A2 | 3 | 0.6152646 | 16.74220 | 135034.975 | 3.75 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7978423261 2 ^1A1 -112.6924760303 3 ^1A1 -112.6403750572 1 ^3A1 -112.8615531278 2 ^3A1 -112.8293567332 3 ^3A1 -112.7128487474 1 ^1B1 -112.8646661014 2 ^1B1 -112.6774980896 3 ^1B1 -112.5844008478 1 ^3B1 -112.9479553173 2 ^3B1 -112.7246211497 3 ^3B1 -112.6077867310 1 ^1B2 -112.8646661014 2 ^1B2 -112.6774980896 3 ^1B2 -112.5844008478 1 ^3B2 -112.9479553173 2 ^3B2 -112.7246211497 3 ^3B2 -112.6077867310 1 ^1A2 -112.8027589935 2 ^1A2 -112.7978432777 3 ^1A2 -112.5332297779 1 ^3A2 -112.8293539036 2 ^3A2 -112.8097817553 3 ^3A2 -112.5727685426 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 27097.935 2722.433 Date and time (Linux) : Wed Oct 9 15:27:15 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 31 minutes 39 seconds Total wall time used in DALTON: 45 minutes 23 seconds Date and time (Linux) : Wed Oct 9 15:27:15 2019 Host name : nazare063.cluster