************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:23:52 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.20021797 Isotope 1 6 : 0.00000000 0.00000000 -1.59978203 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 -1.5997820318 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2002179682 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 : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.052282 0.000000 1.000000 0.000000 IC 15.052282 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 33574.91 MHz ( 1.119938 cm-1) @ Nuclear repulsion energy : 17.142857142857 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 0.00305155 0.00775628 0.02587215 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 0.63 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.682295 -11.340570 -1.431530 -0.805597 -0.509604 -0.235305 Huckel EWMO eigenvalues for symmetry : 2 -0.663801 -0.359299 Huckel EWMO eigenvalues for symmetry : 3 -0.663801 -0.359299 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:23:53 2019 Host name : nazare077.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.390004083 1.94D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.999592 @ MULPOP C 0.81; O -0.81; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.502641213 1.41D+00 -1.13D-01 5 1 1 0 Virial theorem: -V/T = 2.019224 @ MULPOP C -0.08; O 0.08; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.595160076 2.08D-01 -9.25D-02 5 1 1 0 Virial theorem: -V/T = 2.007256 @ MULPOP C 0.34; O -0.34; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.598180352 8.14D-02 -3.02D-03 5 1 1 0 Virial theorem: -V/T = 2.008742 @ MULPOP C 0.36; O -0.36; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.599138263 3.54D-02 -9.58D-04 5 1 1 0 Virial theorem: -V/T = 2.008752 @ MULPOP C 0.35; O -0.35; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.599525617 1.94D-02 -3.87D-04 5 1 1 0 Virial theorem: -V/T = 2.008671 @ MULPOP C 0.36; O -0.36; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.599616784 2.05D-03 -9.12D-05 5 1 1 0 Virial theorem: -V/T = 2.008689 @ MULPOP C 0.36; O -0.36; ----------------------------------------------------------------------------- @ 8 -112.599617849 3.67D-04 -1.06D-06 5 1 1 0 Virial theorem: -V/T = 2.008682 @ MULPOP C 0.36; O -0.36; ----------------------------------------------------------------------------- @ 9 -112.599617872 3.54D-05 -2.33D-08 5 1 1 0 Virial theorem: -V/T = 2.008681 @ MULPOP C 0.36; O -0.36; ----------------------------------------------------------------------------- @ 10 -112.599617872 3.65D-06 -1.12D-10 5 1 1 0 Virial theorem: -V/T = 2.008680 @ MULPOP C 0.36; O -0.36; ----------------------------------------------------------------------------- @ 11 -112.599617872 6.28D-07 -9.09D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.599617872279 6.28D-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 -20.65359628 -11.49086969 -1.32047899 -0.79443969 -0.54928555 0.24050291 0.27650347 0.47214194 0.67384052 0.80315065 0.99370590 1.16399109 1.28578736 1.75304669 2.14415846 2.51986246 2.70394024 2.94385891 3.18371488 3.25863667 3.51527862 4.21043866 5.09997340 5.63918600 5.81074522 2 B1 -0.51978100 0.02812027 0.41083918 0.79882957 0.93982811 1.77690631 2.08018145 2.87112641 3.06746125 3.35315936 3.65517701 3.84245087 5.55555030 5.97984208 7.03112761 7.29340473 3 B2 -0.51978100 0.02812027 0.41083918 0.79882957 0.93982811 1.77690631 2.08018145 2.87112641 3.06746125 3.35315936 3.65517701 3.84245087 5.55555030 5.97984208 7.03112761 7.29340473 4 A2 0.80315065 1.75304669 2.94385891 3.18371488 5.63918600 6.72485783 E(LUMO) : 0.02812027 au (symmetry 2) - E(HOMO) : -0.51978100 au (symmetry 2) ------------------------------------------ gap : 0.54790127 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.405 0.082 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.599617872279 @ Nuclear repulsion: 17.142857142857 @ Electronic energy: -129.742475015136 @ Final gradient norm: 0.000000628110 Date and time (Linux) : Wed Oct 9 15:23:53 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0006 0.9970 -0.0093 -0.0018 0.0067 0.0071 -0.0039 2 C :s 0.0022 -0.0132 0.2890 0.8581 0.3924 0.2708 0.4004 3 C :s -0.0007 0.0036 -0.0007 0.0256 -0.0029 -0.0478 0.9128 4 C :s 0.0007 -0.0007 -0.0588 -0.1316 0.1502 1.3329 -4.2216 5 C :pz -0.0007 0.0070 0.1891 -0.0137 -0.7013 0.4049 -0.0710 6 C :pz 0.0021 -0.0074 -0.0262 0.0055 0.0345 -0.1546 -0.2839 7 C :pz 0.0012 -0.0025 -0.0488 -0.0277 0.1194 1.5493 0.0875 8 C :dxx -0.0001 0.0009 -0.0031 0.0018 0.0037 0.0049 0.1106 9 C :dyy -0.0001 0.0009 -0.0031 0.0018 0.0037 0.0049 0.1106 10 C :dzz 0.0000 0.0012 0.0091 0.0062 -0.0124 -0.0304 0.1074 11 C :dxx -0.0003 0.0020 -0.0063 0.0084 -0.0010 -0.0574 0.6866 12 C :dyy -0.0003 0.0020 -0.0063 0.0084 -0.0010 -0.0574 0.6866 13 C :dzz 0.0006 0.0012 0.0102 0.0156 -0.0187 0.0592 0.6814 14 C :fxxz -0.0002 0.0003 0.0000 -0.0008 -0.0011 0.0182 0.0165 15 C :fyyz -0.0002 0.0003 0.0000 -0.0008 -0.0011 0.0182 0.0165 16 C :fzzz 0.0001 0.0001 0.0032 0.0010 -0.0016 0.0248 0.0156 17 O :s 0.9957 0.0001 -0.0074 -0.0014 0.0013 0.0330 -0.0156 18 O :s -0.0158 0.0008 0.8672 -0.3914 0.1075 -0.2099 0.0180 19 O :s 0.0053 -0.0003 0.0019 -0.0035 -0.0005 0.1239 -0.0342 20 O :s -0.0021 0.0023 -0.0380 -0.0810 0.0706 -2.0100 0.5157 21 O :pz -0.0042 0.0002 -0.0927 -0.4172 0.6085 0.3918 0.0743 22 O :pz 0.0043 -0.0023 -0.0081 0.0155 -0.0201 -0.0819 0.0725 23 O :pz 0.0023 -0.0011 0.0180 0.0296 0.0124 0.7760 -0.0758 26 O :dzz 0.0013 -0.0000 0.0030 0.0030 -0.0039 0.0140 -0.0013 27 O :dxx 0.0025 -0.0002 -0.0004 -0.0024 0.0014 0.1203 -0.0385 28 O :dyy 0.0025 -0.0002 -0.0004 -0.0024 0.0014 0.1203 -0.0385 29 O :dzz 0.0019 0.0003 0.0085 0.0101 -0.0170 0.0687 -0.0062 Orbital 8 9 10 11 12 13 14 1 C :s -0.0421 0.1080 0.0000 -0.0247 -0.4436 0.3999 -0.0000 2 C :s -0.4406 0.3902 0.0000 -0.2174 -2.4110 2.0335 -0.0000 3 C :s -0.1428 0.1681 -0.0000 0.1982 1.1093 -0.8281 0.0000 4 C :s 1.2647 -0.5283 -0.0000 2.3533 -3.1653 0.2698 0.0000 5 C :pz -0.7149 -0.2126 -0.0000 -0.2161 -0.3813 -1.1535 0.0000 6 C :pz -0.8342 0.8496 0.0000 1.0883 0.3568 0.8780 -0.0000 7 C :pz 1.7109 0.0253 0.0000 1.6588 -0.9287 -0.8420 -0.0000 8 C :dxx -0.0133 0.0110 0.0138 0.0211 0.1451 -0.1203 0.0057 9 C :dyy -0.0133 0.0110 -0.0138 0.0211 0.1451 -0.1203 -0.0057 10 C :dzz -0.0203 0.0184 -0.0000 0.0134 0.1634 -0.0913 0.0000 11 C :dxx -0.1770 0.0397 -0.5001 0.0911 1.2385 -0.4647 0.1105 12 C :dyy -0.1770 0.0397 0.5001 0.0911 1.2385 -0.4647 -0.1105 13 C :dzz 0.1321 0.5270 0.0000 0.3327 0.3891 -1.6235 -0.0000 14 C :fxxz 0.0475 -0.0499 -0.0041 -0.0448 -0.0288 -0.0756 -0.0643 15 C :fyyz 0.0475 -0.0499 0.0041 -0.0448 -0.0288 -0.0756 0.0643 16 C :fzzz 0.0762 -0.0139 -0.0000 -0.0393 -0.0368 -0.1158 0.0000 17 O :s 0.0326 0.0610 -0.0000 0.1852 -0.0562 -0.0271 0.0000 18 O :s 0.2618 -0.0432 -0.0000 0.9729 -0.2280 -0.0316 -0.0000 19 O :s 0.1331 -0.4497 0.0000 1.0169 -0.2848 -0.0901 -0.0000 20 O :s -1.6055 1.0797 0.0000 -7.6361 2.7961 2.4970 -0.0000 21 O :pz -0.5670 -0.3049 -0.0000 -0.0415 -0.1717 -0.0618 0.0000 22 O :pz 0.1098 -0.5630 0.0000 -0.7733 -0.3667 -1.0544 -0.0000 23 O :pz 0.2482 1.5732 -0.0000 2.4615 -0.1546 -0.5555 -0.0000 24 O :dxx 0.0129 -0.0573 -0.0008 0.0774 -0.0211 -0.0026 0.0074 25 O :dyy 0.0129 -0.0573 0.0008 0.0774 -0.0211 -0.0026 -0.0074 26 O :dzz 0.0095 -0.0358 0.0000 0.0980 -0.0287 -0.0215 -0.0000 27 O :dxx 0.1314 -0.2972 -0.0368 0.8132 -0.2113 -0.1043 -0.4943 28 O :dyy 0.1314 -0.2972 0.0368 0.8132 -0.2113 -0.1043 0.4943 29 O :dzz 0.0266 -0.4095 -0.0000 0.8135 -0.2244 0.0582 0.0000 30 O :fxxz -0.0122 0.0391 0.0011 0.0473 0.0230 0.0664 0.0043 31 O :fyyz -0.0122 0.0391 -0.0011 0.0473 0.0230 0.0664 -0.0043 32 O :fzzz -0.0017 0.0447 0.0000 0.0472 0.0177 0.0539 0.0000 Orbital 15 1 C :s -0.1580 2 C :s -0.8563 3 C :s 0.1097 4 C :s 0.0189 5 C :pz -3.3517 6 C :pz 4.7035 7 C :pz 0.6055 8 C :dxx -0.0198 9 C :dyy -0.0198 10 C :dzz 0.0738 11 C :dxx 0.1143 12 C :dyy 0.1143 13 C :dzz 0.2031 14 C :fxxz -0.2348 15 C :fyyz -0.2348 16 C :fzzz -0.4099 17 O :s -0.0763 18 O :s -0.4048 19 O :s -0.0866 20 O :s 0.5517 21 O :pz -0.0211 22 O :pz 0.3989 23 O :pz -0.1875 27 O :dxx -0.2604 28 O :dyy -0.2604 29 O :dzz 0.4332 30 O :fxxz -0.0287 31 O :fyyz -0.0287 32 O :fzzz -0.0346 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3510 -0.8138 0.2368 -0.1810 -0.0604 -4.1652 1.9590 2 C :px 0.0141 0.1254 1.6351 0.2090 -0.0855 6.2110 -3.3295 3 C :px 0.0007 -0.3119 -1.4833 0.4808 0.4604 0.3856 -0.4012 4 C :dxz -0.0145 0.0050 0.0082 -0.0027 -0.0184 0.0214 0.1036 5 C :dxz -0.0416 0.0167 0.0239 -0.0785 1.1398 -0.2549 -0.6291 6 C :fxxx -0.0003 -0.0107 -0.1096 -0.0200 0.0038 -0.4311 0.1886 7 C :fxyy -0.0003 -0.0107 -0.1096 -0.0200 0.0038 -0.4311 0.1886 8 C :fxzz -0.0075 -0.0063 -0.1116 -0.0002 0.0146 -0.4204 0.3610 9 O :px -0.8225 0.4815 0.0159 0.2734 -0.1245 -0.1804 -0.0391 10 O :px 0.0119 -0.0808 0.0107 1.4497 0.2567 0.0339 -0.0716 11 O :px -0.0421 0.1753 0.1051 -1.5584 -0.7827 0.3374 0.4679 12 O :dxz 0.0050 0.0034 -0.0007 -0.0054 -0.0217 0.0027 -0.0013 13 O :dxz 0.0240 0.0087 -0.0265 -0.0072 -0.0490 -0.3685 -0.9857 14 O :fxxx -0.0007 0.0062 -0.0018 -0.1011 -0.0153 -0.0065 0.0059 15 O :fxyy -0.0007 0.0062 -0.0018 -0.1011 -0.0153 -0.0065 0.0059 16 O :fxzz -0.0039 0.0054 0.0005 -0.1009 -0.0236 -0.0066 0.0086 Orbital 8 9 10 11 1 C :px -0.0000 -0.1930 -0.0954 -0.0495 2 C :px 0.0000 0.3091 0.2606 2.7584 3 C :px 0.0000 0.1773 0.2930 -0.3219 4 C :dxz -0.0000 0.7055 -0.9630 0.0615 5 C :dxz 0.0000 -0.1953 0.8074 -0.3370 6 C :fxxx -0.2040 -0.0942 -0.0998 -0.3681 7 C :fxyy 0.6121 -0.0942 -0.0998 -0.3681 8 C :fxzz -0.0000 0.3004 0.2894 -0.8886 9 O :px -0.0000 -2.1341 -1.7907 -2.4342 10 O :px -0.0000 3.3176 2.7225 4.0593 11 O :px -0.0000 0.1103 -0.2365 0.4015 12 O :dxz 0.0000 0.0008 -0.0089 0.0181 13 O :dxz -0.0000 0.4163 0.3466 -0.4228 14 O :fxxx -0.0035 -0.2519 -0.1818 -0.2660 15 O :fxyy 0.0106 -0.2519 -0.1818 -0.2660 16 O :fxzz 0.0000 -0.1774 -0.2229 -0.3656 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3510 -0.8138 0.2368 -0.1810 -0.0604 -4.1652 1.9590 2 C :py 0.0141 0.1254 1.6351 0.2090 -0.0855 6.2110 -3.3295 3 C :py 0.0007 -0.3119 -1.4833 0.4808 0.4604 0.3856 -0.4012 4 C :dyz -0.0145 0.0050 0.0082 -0.0027 -0.0184 0.0214 0.1036 5 C :dyz -0.0416 0.0167 0.0239 -0.0785 1.1398 -0.2549 -0.6291 6 C :fxxy -0.0003 -0.0107 -0.1096 -0.0200 0.0038 -0.4311 0.1886 7 C :fyyy -0.0003 -0.0107 -0.1096 -0.0200 0.0038 -0.4311 0.1886 8 C :fyzz -0.0075 -0.0063 -0.1116 -0.0002 0.0146 -0.4204 0.3610 9 O :py -0.8225 0.4815 0.0159 0.2734 -0.1245 -0.1804 -0.0391 10 O :py 0.0119 -0.0808 0.0107 1.4497 0.2567 0.0339 -0.0716 11 O :py -0.0421 0.1753 0.1051 -1.5584 -0.7827 0.3374 0.4679 12 O :dyz 0.0050 0.0034 -0.0007 -0.0054 -0.0217 0.0027 -0.0013 13 O :dyz 0.0240 0.0087 -0.0265 -0.0072 -0.0490 -0.3685 -0.9857 14 O :fxxy -0.0007 0.0062 -0.0018 -0.1011 -0.0153 -0.0065 0.0059 15 O :fyyy -0.0007 0.0062 -0.0018 -0.1011 -0.0153 -0.0065 0.0059 16 O :fyzz -0.0039 0.0054 0.0005 -0.1009 -0.0236 -0.0066 0.0086 Orbital 8 9 10 11 1 C :py 0.0000 -0.1930 -0.0954 -0.0495 2 C :py -0.0000 0.3091 0.2606 2.7584 3 C :py -0.0000 0.1773 0.2930 -0.3219 4 C :dyz 0.0000 0.7055 -0.9630 0.0615 5 C :dyz -0.0000 -0.1953 0.8074 -0.3370 6 C :fxxy 0.6121 -0.0942 -0.0998 -0.3681 7 C :fyyy -0.2040 -0.0942 -0.0998 -0.3681 8 C :fyzz -0.0000 0.3004 0.2894 -0.8886 9 O :py -0.0000 -2.1341 -1.7907 -2.4342 10 O :py -0.0000 3.3176 2.7225 4.0593 11 O :py 0.0000 0.1103 -0.2365 0.4015 12 O :dyz 0.0000 0.0008 -0.0089 0.0181 13 O :dyz -0.0000 0.4163 0.3466 -0.4228 14 O :fxxy 0.0106 -0.2519 -0.1818 -0.2660 15 O :fyyy -0.0035 -0.2519 -0.1818 -0.2660 16 O :fyzz -0.0000 -0.1774 -0.2229 -0.3656 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0276 -0.0114 0.1754 1.1688 -0.0116 0.0255 2 C :dxy 1.0001 -0.2209 -0.0539 -0.6147 0.0743 -0.0797 3 C :fxyz 0.0083 0.1285 0.9780 -0.1524 0.1871 -0.0863 4 O :dxy 0.0016 -0.0148 -0.0123 0.0061 -0.0772 -1.1657 5 O :dxy 0.0736 0.9885 -0.2563 0.1029 0.0001 0.6096 6 O :fxyz -0.0021 -0.0085 -0.0760 0.0063 1.0030 -0.0767 Total CPU time used in SIRIUS : 0.45 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:23:53 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6536 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4909 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -113.0188031457784774 Iter. 1: Coupled cluster CC2 energy : -113.0136198663418980 Iter. 2: Coupled cluster CC2 energy : -113.0402744585625925 Iter. 3: Coupled cluster CC2 energy : -113.0649827005981081 Iter. 4: Coupled cluster CC2 energy : -113.0641317498453446 Iter. 5: Coupled cluster CC2 energy : -113.0633745793300022 Iter. 6: Coupled cluster CC2 energy : -113.0638688469289121 Iter. 7: Coupled cluster CC2 energy : -113.0638012388915001 Iter. 8: Coupled cluster CC2 energy : -113.0637787777656627 Iter. 9: Coupled cluster CC2 energy : -113.0637806380811412 Iter. 10: Coupled cluster CC2 energy : -113.0637799265592349 Iter. 11: Coupled cluster CC2 energy : -113.0637810483423777 Iter. 12: Coupled cluster CC2 energy : -113.0637808537407807 Iter. 13: Coupled cluster CC2 energy : -113.0637809200764394 Iter. 14: Coupled cluster CC2 energy : -113.0637809488573424 Iter. 15: Coupled cluster CC2 energy : -113.0637809609444986 Iter. 16: Coupled cluster CC2 energy : -113.0637809739518787 Iter. 17: Coupled cluster CC2 energy : -113.0637809754669121 CC2 energy converged to within 0.10D-07 is -113.063780975467 Final 2-norm of the CC vector function: 1.26439293D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5996178723 Total MP2 energy: -113.0188031458 Total CC2 energy: -113.0637809755 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2220963209 6.0435483191 2 0.2720651929 7.4032704949 3 0.4901708254 13.3382266597 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.841684654587254 @@ 1 2 -112.791715782538418 @@ 1 3 -112.573610150021182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9697 % Double Excitation Contribution : 7.0303 % ||T1||/||T2|| : 3.6365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.670361 | | 3 3 | 1 1 | 97 | | 0.670361 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.123750 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.058289 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.123750 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.058289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192842 Printed all double excitations greater than 0.053029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9462 % Double Excitation Contribution : 12.0538 % ||T1||/||T2|| : 2.7011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.223775 | | 1 1 | 3 3 | 57 | | -0.192288 | | 2 2 | 1 1 | 82 | | 0.612904 | | 3 3 | 1 1 | 97 | | 0.612904 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.127095 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.211699 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.127095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.187559 Printed all double excitations greater than 0.069437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6211 % Double Excitation Contribution : 7.3789 % ||T1||/||T2|| : 3.5429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.897557 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.067344 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.108788 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.108788 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.073988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.192480 Printed all double excitations greater than 0.054328 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1618268248 4.4035319059 2 0.1885467530 5.1306181382 3 0.3963900250 10.7863212665 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.901954150639710 @@ 1 2 -112.875234222436845 @@ 1 3 -112.667390950493967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1086 % Double Excitation Contribution (+/-): 1.2103 % / 0.6811 % ||T1||/||T2|| : 7.2022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.685240 | | 3 3 | 1 1 | 97 | | 0.685240 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.085464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198100 Printed all double excitations greater than 0.027505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7589 % Double Excitation Contribution (+/-): 0.4029 % / 1.8381 % ||T1||/||T2|| : 6.6047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.686312 | | 3 3 | 1 1 | 97 | | -0.686312 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.099410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3498 % Double Excitation Contribution (+/-): 0.5401 % / 1.1101 % ||T1||/||T2|| : 7.7200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.887866 | | 1 1 | 3 3 | 57 | | -0.414843 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.036654 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.046068 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.036654 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.046068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025692 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2234648497 6.0807878835 2 0.4342591489 11.8167925478 3 0.4615305769 12.5588858533 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.840316125733153 @@ 2 2 -112.629521826552804 @@ 2 3 -112.602250398545024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3109 % Double Excitation Contribution : 6.6891 % ||T1||/||T2|| : 3.7349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.947150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.061344 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065498 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.126036 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.106101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.193195 Printed all double excitations greater than 0.051727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8977 % Double Excitation Contribution : 11.1023 % ||T1||/||T2|| : 2.8297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.555826 | | 2 1 | 1 2 | 16 | | -0.717247 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.096958 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.070431 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.174606 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.137403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.188571 Printed all double excitations greater than 0.066640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3864 % Double Excitation Contribution : 7.6136 % ||T1||/||T2|| : 3.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.826679 | | 1 2 | 3 1 | 48 | | -0.283056 | | 2 1 | 1 2 | 16 | | 0.374316 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.119541 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.104030 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.084965 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.076708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192236 Printed all double excitations greater than 0.055186 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 3 5.08177525D-01 3.81322302D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.17356828 2 0.41668459 3 0.50817752 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00381322 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1737387683 4.7276723774 2 0.3505506660 9.5389688572 3 0.4214655586 11.4686612453 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.890042207127863 @@ 2 2 -112.713230309480466 @@ 2 3 -112.642315416906442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5234 % Double Excitation Contribution (+/-): 0.4322 % / 1.0444 % ||T1||/||T2|| : 8.1685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.958841 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.036851 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.037359 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.048597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9189 % Double Excitation Contribution (+/-): 0.8048 % / 2.2762 % ||T1||/||T2|| : 5.6086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.932571 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.037117 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.063012 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.060703 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.078718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.196895 Printed all double excitations greater than 0.035106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1229 % Double Excitation Contribution (+/-): 0.4792 % / 1.3979 % ||T1||/||T2|| : 7.2301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.902786 | | 1 2 | 3 1 | 48 | | -0.372033 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.060317 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.046662 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.053281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027401 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2234648497 6.0807878835 2 0.4342591489 11.8167925478 3 0.4615305769 12.5588858533 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.840316125733153 @@ 3 2 -112.629521826552818 @@ 3 3 -112.602250398545038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3109 % Double Excitation Contribution : 6.6891 % ||T1||/||T2|| : 3.7349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.947150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.061344 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065498 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.106101 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.126036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.193195 Printed all double excitations greater than 0.051727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8977 % Double Excitation Contribution : 11.1023 % ||T1||/||T2|| : 2.8297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.555826 | | 3 1 | 1 2 | 16 | | -0.717247 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.070431 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.137403 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.174606 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.096958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.188571 Printed all double excitations greater than 0.066640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3864 % Double Excitation Contribution : 7.6136 % ||T1||/||T2|| : 3.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.826679 | | 1 3 | 3 1 | 54 | | -0.283056 | | 3 1 | 1 2 | 16 | | 0.374316 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.104030 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.076708 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.084965 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.119541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192236 Printed all double excitations greater than 0.055186 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 3 5.08177525D-01 3.81322302D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.17356828 2 0.41668459 3 0.50817752 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00381322 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1737387681 4.7276723714 2 0.3505506572 9.5389686170 3 0.4214655574 11.4686612141 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.890042207350461 @@ 3 2 -112.713230318307367 @@ 3 3 -112.642315418053030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5234 % Double Excitation Contribution (+/-): 0.4322 % / 1.0444 % ||T1||/||T2|| : 8.1685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.958841 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.048597 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.036851 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.037359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9189 % Double Excitation Contribution (+/-): 0.8048 % / 2.2762 % ||T1||/||T2|| : 5.6086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.932571 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.037117 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.078718 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.063012 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.060703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.196895 Printed all double excitations greater than 0.035106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1229 % Double Excitation Contribution (+/-): 0.4792 % / 1.3979 % ||T1||/||T2|| : 7.2301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.902786 | | 1 3 | 3 1 | 54 | | -0.372033 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.053281 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.060317 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.046662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027401 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2109396027 5.7399585735 2 0.2220979138 6.0435916650 3 0.6113388926 16.6353774881 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.852841372790920 @@ 4 2 -112.841683061654919 @@ 4 3 -112.452442082901641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5460 % Double Excitation Contribution : 8.4540 % ||T1||/||T2|| : 3.2907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.665033 | | 3 2 | 1 1 | 19 | | -0.665007 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.110069 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.110072 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.110071 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.110069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.191359 Printed all double excitations greater than 0.058151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0092 % Double Excitation Contribution : 9.9908 % ||T1||/||T2|| : 3.0015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.659603 | | 3 2 | 1 1 | 19 | | 0.659599 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.125906 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.117606 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.125904 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.117608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.189746 Printed all double excitations greater than 0.063216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9814 % Double Excitation Contribution : 12.0186 % ||T1||/||T2|| : 2.7056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.646643 | | 3 2 | 2 1 | 20 | | 0.646649 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.136623 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.141747 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.141748 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.136622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.187597 Printed all double excitations greater than 0.069336 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1885449582 5.1305692997 2 0.2089902851 5.6869149446 3 0.6126172508 16.6701633858 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.875236017219606 @@ 4 2 -112.854790690344842 @@ 4 3 -112.451163724643365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7589 % Double Excitation Contribution (+/-): 0.4030 % / 1.8381 % ||T1||/||T2|| : 6.6046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.686291 | | 3 2 | 1 1 | 19 | | 0.686334 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.051848 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.047556 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.051847 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.047560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2456 % Double Excitation Contribution (+/-): 0.4418 % / 2.3125 % ||T1||/||T2|| : 5.9419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.685483 | | 3 2 | 1 1 | 19 | | 0.685509 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.060849 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.052245 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.060845 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.052244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197226 Printed all double excitations greater than 0.033193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0034 % Double Excitation Contribution (+/-): 1.0359 % / 2.9607 % ||T1||/||T2|| : 4.9012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.677164 | | 3 2 | 2 1 | 20 | | 0.677213 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.051232 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.068561 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.051234 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.071235 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.071233 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.068563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195963 Printed all double excitations greater than 0.039983 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.0637809754669121 Iter. 1: Coupled cluster CCSD energy : -112.9570052992704063 Iter. 2: Coupled cluster CCSD energy : -112.9928075225595592 Iter. 3: Coupled cluster CCSD energy : -113.0038900923748884 Iter. 4: Coupled cluster CCSD energy : -113.0036357411799486 Iter. 5: Coupled cluster CCSD energy : -113.0030893960085194 Iter. 6: Coupled cluster CCSD energy : -113.0026914603842414 Iter. 7: Coupled cluster CCSD energy : -113.0024916553960139 Iter. 8: Coupled cluster CCSD energy : -113.0024828825196437 Iter. 9: Coupled cluster CCSD energy : -113.0024730154425470 Iter. 10: Coupled cluster CCSD energy : -113.0024767836066246 Iter. 11: Coupled cluster CCSD energy : -113.0024737712378879 Iter. 12: Coupled cluster CCSD energy : -113.0024737617518582 CCSD energy converged to within 0.10D-07 is -113.002473761752 Final 2-norm of the CC vector function: 6.14597022D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5996178723 Total RSTAR energy: -113.0637809755 Total CCSD energy: -113.0024737618 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1766986990 4.8082161872 2 0.2981243417 8.1123760044 3 0.5107779613 13.8989753517 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.825775062778249 @@ 1 2 -112.704349420050661 @@ 1 3 -112.491695800423571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9898 % Double Excitation Contribution : 8.0102 % ||T1||/||T2|| : 3.3888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.667254 | | 3 3 | 1 1 | 97 | | 0.667254 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.137371 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.137371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.191823 Printed all double excitations greater than 0.056605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4413 % Double Excitation Contribution : 8.5587 % ||T1||/||T2|| : 3.2686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.331899 | | 1 1 | 3 3 | 57 | | -0.264859 | | 2 2 | 1 1 | 82 | | 0.590933 | | 3 3 | 1 1 | 97 | | 0.590933 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.119733 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.121712 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.119733 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.075894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.191250 Printed all double excitations greater than 0.058510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6677 % Double Excitation Contribution : 11.3323 % ||T1||/||T2|| : 2.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.808757 | | 1 1 | 2 3 | 56 | | 0.245152 | | 2 2 | 1 1 | 82 | | -0.210783 | | 3 3 | 1 1 | 97 | | -0.210783 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.088783 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.088783 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.075349 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.075349 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.068041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9137 Printed all single excitations greater than 0.188327 Printed all double excitations greater than 0.067327 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1235148568 3.3610102245 2 0.1512977042 4.1170199590 3 0.3823018492 10.4029625036 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.878958904935971 @@ 1 2 -112.851176057555094 @@ 1 3 -112.620171912520320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4636 % Double Excitation Contribution (+/-): 0.7838 % / 0.7526 % ||T1||/||T2|| : 8.0054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.686433 | | 3 3 | 1 1 | 97 | | 0.686433 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.064417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0315 % Double Excitation Contribution (+/-): 0.2427 % / 1.7258 % ||T1||/||T2|| : 7.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.687737 | | 3 3 | 1 1 | 97 | | -0.687737 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.091430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4029 % Double Excitation Contribution (+/-): 0.2816 % / 1.3155 % ||T1||/||T2|| : 7.8495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.864742 | | 1 1 | 3 3 | 57 | | -0.465082 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.039152 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.039152 | | 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.026089 | | 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.026089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.025275 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2054934072 5.5917600552 2 0.4009483354 10.9103592022 3 0.4293314133 11.6827020406 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.796980354578693 @@ 2 2 -112.601525426379695 @@ 2 3 -112.573142348457139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9103 % Double Excitation Contribution : 6.0897 % ||T1||/||T2|| : 3.9270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.948080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.063819 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065120 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.099272 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069835 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.073398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.193815 Printed all double excitations greater than 0.049355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3596 % Double Excitation Contribution : 22.6404 % ||T1||/||T2|| : 1.8485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.614367 | | 1 2 | 3 1 | 48 | | -0.263570 | | 2 1 | 1 2 | 16 | | -0.554593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.146263 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.109918 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.295446 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.121616 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.160905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.175909 Printed all double excitations greater than 0.095164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3522 % Double Excitation Contribution : 20.6478 % ||T1||/||T2|| : 1.9604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.676412 | | 1 2 | 3 1 | 48 | | -0.303197 | | 2 1 | 1 2 | 16 | | 0.472854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.108596 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.249891 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.129375 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.187421 | | 2 1 3 3 | 13 3 1 1 | 46 54 | 11248 | 0.097499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.178160 Printed all double excitations greater than 0.090880 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1522024070 4.1416381732 2 0.3352302189 9.1220782852 3 0.3795610450 10.3283814266 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.850271354801123 @@ 2 2 -112.667243542855886 @@ 2 3 -112.622912716752907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6226 % Double Excitation Contribution (+/-): 0.2337 % / 1.1436 % ||T1||/||T2|| : 8.4618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.960319 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.025621 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.040914 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.036660 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.024138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8629 % Double Excitation Contribution (+/-): 0.4021 % / 3.7350 % ||T1||/||T2|| : 4.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.227669 | | 2 1 | 1 2 | 16 | | -0.905764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.043101 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.044104 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.047286 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.099035 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.089812 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.061406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.195819 Printed all double excitations greater than 0.040680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3086 % Double Excitation Contribution (+/-): 0.2820 % / 2.4094 % ||T1||/||T2|| : 6.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.860818 | | 1 2 | 3 1 | 48 | | -0.420922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.045818 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.067344 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.044249 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.043585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032811 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2054934072 5.5917600552 2 0.4009483354 10.9103592022 3 0.4293314133 11.6827020406 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.796980354578693 @@ 3 2 -112.601525426379681 @@ 3 3 -112.573142348457139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9103 % Double Excitation Contribution : 6.0897 % ||T1||/||T2|| : 3.9270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.948080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.063819 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065120 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069835 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.099272 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.073398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.193815 Printed all double excitations greater than 0.049355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3596 % Double Excitation Contribution : 22.6404 % ||T1||/||T2|| : 1.8485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.614367 | | 1 3 | 3 1 | 54 | | -0.263570 | | 3 1 | 1 2 | 16 | | -0.554593 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.146263 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.121616 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.295446 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.109918 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.160905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.175909 Printed all double excitations greater than 0.095164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3522 % Double Excitation Contribution : 20.6478 % ||T1||/||T2|| : 1.9604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.676412 | | 1 3 | 3 1 | 54 | | -0.303197 | | 3 1 | 1 2 | 16 | | 0.472854 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.129375 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.249891 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.108596 | | 3 2 2 1 | 10 15 1 2 | 28 30 | 10078 | 0.097499 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.187421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.178160 Printed all double excitations greater than 0.090880 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1522024070 4.1416381734 2 0.3352302189 9.1220782851 3 0.3795610450 10.3283814266 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.850271354794444 @@ 3 2 -112.667243542856625 @@ 3 3 -112.622912716753504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6226 % Double Excitation Contribution (+/-): 0.2337 % / 1.1436 % ||T1||/||T2|| : 8.4618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.960319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.040914 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.036660 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.025621 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.024138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8629 % Double Excitation Contribution (+/-): 0.4021 % / 3.7350 % ||T1||/||T2|| : 4.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.227669 | | 3 1 | 1 2 | 16 | | -0.905764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.043101 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.044104 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.099035 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.061406 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.047286 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.089812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.195819 Printed all double excitations greater than 0.040680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3086 % Double Excitation Contribution (+/-): 0.2820 % / 2.4094 % ||T1||/||T2|| : 6.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.860818 | | 1 3 | 3 1 | 54 | | -0.420922 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.045818 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.044249 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.067344 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.043585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032811 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1734441991 4.7196567413 2 0.1766990681 4.8082262311 3 0.5421996505 14.7540030093 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.829029562630467 @@ 4 2 -112.825774693670738 @@ 4 3 -112.460274111213025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4204 % Double Excitation Contribution : 8.5796 % ||T1||/||T2|| : 3.2643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.665093 | | 3 2 | 1 1 | 19 | | -0.665093 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.113267 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.113267 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.113267 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.113267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191228 Printed all double excitations greater than 0.058582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4775 % Double Excitation Contribution : 11.5225 % ||T1||/||T2|| : 2.7710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.654392 | | 3 2 | 1 1 | 19 | | 0.654392 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.141208 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.128237 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.141208 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.128237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.188125 Printed all double excitations greater than 0.067890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5351 % Double Excitation Contribution : 98.4649 % ||T1||/||T2|| : 0.1249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.116338 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.915051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.024780 Printed all double excitations greater than 0.198459 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1512978428 4.1170237298 2 0.1670325895 4.5451879682 3 0.4975446316 13.5388781333 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.851175918978782 @@ 4 2 -112.835441172260388 @@ 4 3 -112.504929130106532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0314 % Double Excitation Contribution (+/-): 0.2428 % / 1.7258 % ||T1||/||T2|| : 7.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.687736 | | 3 2 | 1 1 | 19 | | 0.687736 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.051354 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.040070 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.051354 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.040070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2724 % Double Excitation Contribution (+/-): 0.2340 % / 2.4936 % ||T1||/||T2|| : 5.9717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.686160 | | 3 2 | 1 1 | 19 | | 0.686160 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.066140 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.047765 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.066140 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.047765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.033031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4700 % Double Excitation Contribution (+/-): 7.4342 % / 92.0957 % ||T1||/||T2|| : 0.0687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.047579 | | 3 2 | 1 1 | 19 | | 0.047579 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.250657 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.874099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9118 Printed all single excitations greater than 0.013712 Printed all double excitations greater than 0.199529 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.0024737617518582 Iter. 1: Coupled cluster CC3 energy : -113.0520313370373913 Iter. 2: Coupled cluster CC3 energy : -113.0449550442705942 Iter. 3: Coupled cluster CC3 energy : -113.0479007620300251 Iter. 4: Coupled cluster CC3 energy : -113.0493595915023661 Iter. 5: Coupled cluster CC3 energy : -113.0492748265060499 Iter. 6: Coupled cluster CC3 energy : -113.0493617019969861 Iter. 7: Coupled cluster CC3 energy : -113.0493758728214999 Iter. 8: Coupled cluster CC3 energy : -113.0493776024051584 Iter. 9: Coupled cluster CC3 energy : -113.0493777071034458 Iter. 10: Coupled cluster CC3 energy : -113.0493776597078295 Iter. 11: Coupled cluster CC3 energy : -113.0493778787305530 Iter. 12: Coupled cluster CC3 energy : -113.0493780316142107 Iter. 13: Coupled cluster CC3 energy : -113.0493780593681805 Iter. 14: Coupled cluster CC3 energy : -113.0493780765916654 Iter. 15: Coupled cluster CC3 energy : -113.0493780773322499 CC3 energy converged to within 0.10D-07 is -113.049378077332 Final 2-norm of the CC vector function: 3.11951964D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5996178723 Total RSTAR energy: -113.0024737618 Total CC3 energy: -113.0493780773 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.510778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1881749471 5.1205007855 2 0.3015649510 8.2059997458 3 0.4540461020 12.3552229315 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.861203130186951 @@ 1 2 -112.747813126338116 @@ 1 3 -112.595331975295892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1668 % Double Excitation Contribution : 12.8332 % ||T1||/||T2|| : 2.6062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.649388 | | 3 3 | 1 1 | 97 | | 0.649388 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.188942 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.085398 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.188942 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.085398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.186726 Printed all double excitations greater than 0.071647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9710 % Double Excitation Contribution : 26.0290 % ||T1||/||T2|| : 1.6858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.346914 | | 1 1 | 3 3 | 57 | | -0.261617 | | 2 2 | 1 1 | 82 | | 0.504186 | | 3 3 | 1 1 | 97 | | 0.504186 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.215811 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.294555 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.215811 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.113705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.172013 Printed all double excitations greater than 0.102037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4612 % Double Excitation Contribution : 72.5388 % ||T1||/||T2|| : 0.6153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.487577 | | 1 1 | 3 3 | 57 | | -0.136005 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.175760 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.175760 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.709830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9066 Printed all single excitations greater than 0.104807 Printed all double excitations greater than 0.170339 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= 0.454046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188742 5.135943 2 0.299974 8.162712 3 0.461611 12.561073 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= 0.461611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188669 5.133954 2 0.300144 8.167322 3 0.460740 12.537364 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= 0.460740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188673 5.134044 2 0.300125 8.166807 3 0.460842 12.540151 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= 0.460842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188672 5.134034 2 0.300123 8.166758 3 0.460835 12.539969 Converged root to diff. 0.000007 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.588542678199488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5034 % Double Excitation Contribution : 12.4966 % ||T1||/||T2|| : 2.6462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.650694 | | 3 3 | 1 1 | 97 | | 0.650694 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.185417 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.083735 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.185417 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.083735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.187087 Printed all double excitations greater than 0.070701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4897 % Double Excitation Contribution : 23.5103 % ||T1||/||T2|| : 1.8037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.343304 | | 1 1 | 3 3 | 57 | | -0.261200 | | 2 2 | 1 1 | 82 | | 0.518473 | | 3 3 | 1 1 | 97 | | 0.518473 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.206202 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.269471 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.206202 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.117436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.174917 Printed all double excitations greater than 0.096975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3553 % Double Excitation Contribution : 69.6447 % ||T1||/||T2|| : 0.6602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.515125 | | 1 1 | 3 3 | 57 | | -0.124539 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.213390 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.213390 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.679416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9130 Printed all single excitations greater than 0.110191 Printed all double excitations greater than 0.166907 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= 0.300123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190091 5.172648 2 0.298067 8.110824 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= 0.298067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190110 5.173162 2 0.298056 8.110523 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.751321820667357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3735 % Double Excitation Contribution : 11.6265 % ||T1||/||T2|| : 2.7570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.654057 | | 3 3 | 1 1 | 97 | | 0.654057 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.176147 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.079193 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.176147 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.079193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.188014 Printed all double excitations greater than 0.068195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2617 % Double Excitation Contribution : 18.7383 % ||T1||/||T2|| : 2.0825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.335492 | | 1 1 | 3 3 | 57 | | -0.259631 | | 2 2 | 1 1 | 82 | | 0.544961 | | 3 3 | 1 1 | 97 | | 0.544961 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.184923 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.218672 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.184923 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.121206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.180291 Printed all double excitations greater than 0.086575 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190923 5.195293 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190922 5.195239 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.858456538661017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8074 % Double Excitation Contribution : 11.1926 % ||T1||/||T2|| : 2.8168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.655731 | | 3 3 | 1 1 | 97 | | 0.655731 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.171403 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.076795 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.171403 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.076795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.188475 Printed all double excitations greater than 0.066911 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.382302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1446597181 3.9363911685 2 0.1690133790 4.5990879926 3 0.3759193730 10.2292864902 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.904718359247042 @@ 1 2 -112.880364698331491 @@ 1 3 -112.673458704349642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3492 % Double Excitation Contribution (+/-): 1.7644 % / 0.8864 % ||T1||/||T2|| : 6.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.682580 | | 3 3 | 1 1 | 97 | | 0.682580 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.109015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.032563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5205 % Double Excitation Contribution (+/-): 0.2707 % / 3.2089 % ||T1||/||T2|| : 5.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.682386 | | 3 3 | 1 1 | 97 | | -0.682386 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.140440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196490 Printed all double excitations greater than 0.037307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7600 % Double Excitation Contribution (+/-): 0.3591 % / 1.8809 % ||T1||/||T2|| : 6.6063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.871774 | | 1 1 | 3 3 | 57 | | -0.438688 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.047864 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.047864 | | 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.035189 | | 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.035189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029933 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= 0.375919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144634 3.935694 2 0.169023 4.599343 3 0.375983 10.231020 Converged root to diff. -0.000064 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.673395003210175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3616 % Double Excitation Contribution (+/-): 1.7526 % / 0.8858 % ||T1||/||T2|| : 6.0747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.682627 | | 3 3 | 1 1 | 97 | | 0.682627 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.108564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5354 % Double Excitation Contribution (+/-): 0.2703 % / 3.1943 % ||T1||/||T2|| : 5.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.682444 | | 3 3 | 1 1 | 97 | | -0.682444 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.140018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196505 Printed all double excitations greater than 0.037227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7618 % Double Excitation Contribution (+/-): 0.3587 % / 1.8795 % ||T1||/||T2|| : 6.6089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.871792 | | 1 1 | 3 3 | 57 | | -0.438694 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.047832 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.047832 | | 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.035174 | | 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.035174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197749 Printed all double excitations greater than 0.029921 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= 0.169023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143926 3.916414 2 0.169272 4.606130 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= 0.169272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143928 3.916472 2 0.169274 4.606177 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.880104189609469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6665 % Double Excitation Contribution (+/-): 1.4536 % / 0.8799 % ||T1||/||T2|| : 6.4695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.683777 | | 3 3 | 1 1 | 97 | | 0.683777 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.096034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9201 % Double Excitation Contribution (+/-): 0.2679 % / 2.8120 % ||T1||/||T2|| : 5.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.683915 | | 3 3 | 1 1 | 97 | | -0.683915 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.127870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035100 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143870 3.914897 Converged root to diff. 0.000058 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.905508254514586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6934 % Double Excitation Contribution (+/-): 1.4274 % / 0.8792 % ||T1||/||T2|| : 6.5080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.683878 | | 3 3 | 1 1 | 97 | | 0.683878 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.094874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030375 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.429331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2088922495 5.6842472596 2 0.3605944296 9.8122735680 3 0.4256281367 11.5819307573 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.840485827832907 @@ 2 2 -112.688783647726922 @@ 2 3 -112.623749940669128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8688 % Double Excitation Contribution : 9.1312 % ||T1||/||T2|| : 3.1546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.936162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.072440 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072496 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.138429 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.104395 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.095486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.190650 Printed all double excitations greater than 0.060436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6247 % Double Excitation Contribution : 63.3753 % ||T1||/||T2|| : 0.7602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.136595 | | 2 1 | 1 2 | 16 | | -0.569038 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.560874 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.281258 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.355607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.121037 Printed all double excitations greater than 0.159217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5213 % Double Excitation Contribution : 23.4787 % ||T1||/||T2|| : 1.8053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.794078 | | 1 2 | 3 1 | 48 | | -0.351886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.169512 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.098184 | | 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.140908 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.255310 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.203661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.174953 Printed all double excitations greater than 0.096910 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= 0.425628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208918 5.684952 2 0.360759 9.816762 3 0.425657 11.582727 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.623720695891308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8846 % Double Excitation Contribution : 9.1154 % ||T1||/||T2|| : 3.1576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.936241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.072421 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072483 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.138295 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.104250 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.095293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.190667 Printed all double excitations greater than 0.060384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6845 % Double Excitation Contribution : 63.3155 % ||T1||/||T2|| : 0.7612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.137154 | | 2 1 | 1 2 | 16 | | -0.569395 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.560474 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.280802 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.355563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.121135 Printed all double excitations greater than 0.159142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6055 % Double Excitation Contribution : 23.3945 % ||T1||/||T2|| : 1.8096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.794550 | | 1 2 | 3 1 | 48 | | -0.352046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.169412 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.098093 | | 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.140645 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.254324 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.203125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.175049 Printed all double excitations greater than 0.096736 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= 0.360759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209373 5.697334 2 0.363466 9.890415 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= 0.363466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209354 5.696810 2 0.363358 9.887485 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= 0.363358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209355 5.696833 2 0.363363 9.887618 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.686014777959102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1266 % Double Excitation Contribution : 8.8734 % ||T1||/||T2|| : 3.2046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.937439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.072169 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072314 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.136010 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.101931 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.092553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190920 Printed all double excitations greater than 0.059577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.5632 % Double Excitation Contribution : 62.4368 % ||T1||/||T2|| : 0.7756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.146072 | | 2 1 | 1 2 | 16 | | -0.574331 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.554580 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.272811 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.355515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.122578 Printed all double excitations greater than 0.158034 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210425 5.725966 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210418 5.725763 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.838960162471281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5916 % Double Excitation Contribution : 8.4084 % ||T1||/||T2|| : 3.3004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.939694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.071589 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.071913 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.131349 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.097328 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.087304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191407 Printed all double excitations greater than 0.057995 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.379561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1548888110 4.2147389470 2 0.3163570598 8.6085135009 3 0.3681430045 10.0176807407 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.894489266294045 @@ 2 2 -112.733021017565179 @@ 2 3 -112.681235072794820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8076 % Double Excitation Contribution (+/-): 0.3803 % / 1.8121 % ||T1||/||T2|| : 6.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.952796 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.040890 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.060589 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.047433 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.041118 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.037154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.197795 Printed all double excitations greater than 0.029614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9196 % Double Excitation Contribution (+/-): 2.8920 % / 15.1884 % ||T1||/||T2|| : 2.1286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.840313 | | 2 1 | 1 3 | 31 | | 0.247635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.086849 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.153635 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.217060 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.241559 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.117994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.181019 Printed all double excitations greater than 0.085042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.7515 % Double Excitation Contribution (+/-): 7.8026 % / 44.4459 % ||T1||/||T2|| : 0.9560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.384464 | | 1 2 | 3 1 | 48 | | 0.199382 | | 2 1 | 1 2 | 16 | | -0.506801 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.418853 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.238929 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.416515 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.159911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.138205 Printed all double excitations greater than 0.144566 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= 0.368143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154999 4.217729 2 0.316697 8.617760 3 0.368603 10.030207 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= 0.368603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154996 4.217656 2 0.316693 8.617660 3 0.368590 10.029839 Converged root to diff. 0.000014 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.680788264682917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8155 % Double Excitation Contribution (+/-): 0.3789 % / 1.8056 % ||T1||/||T2|| : 6.6916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.952882 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.040749 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.060438 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.047262 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.041002 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.037092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.197803 Printed all double excitations greater than 0.029560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0841 % Double Excitation Contribution (+/-): 2.8451 % / 15.0708 % ||T1||/||T2|| : 2.1405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.841603 | | 2 1 | 1 3 | 31 | | 0.246032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.086416 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.152257 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.215720 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.240688 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.117887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.181201 Printed all double excitations greater than 0.084654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0853 % Double Excitation Contribution (+/-): 7.7751 % / 44.1396 % ||T1||/||T2|| : 0.9624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.391637 | | 1 2 | 3 1 | 48 | | 0.202927 | | 2 1 | 1 2 | 16 | | -0.503289 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.416477 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.238495 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.415731 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.160282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.138687 Printed all double excitations greater than 0.144104 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= 0.316693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155479 4.230793 2 0.318126 8.656644 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= 0.318126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155470 4.230549 2 0.318094 8.655782 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.731283928471711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8504 % Double Excitation Contribution (+/-): 0.3728 % / 1.7767 % ||T1||/||T2|| : 6.7469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.953267 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.040122 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.059714 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.046551 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.040458 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.036787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.197839 Printed all double excitations greater than 0.029323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7880 % Double Excitation Contribution (+/-): 2.6370 % / 14.5750 % ||T1||/||T2|| : 2.1932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.847095 | | 2 1 | 1 3 | 31 | | 0.238843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.084616 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.146001 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.210298 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.236731 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.117216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.181976 Printed all double excitations greater than 0.082975 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156848 4.268062 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156843 4.267903 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.892535528975642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9448 % Double Excitation Contribution (+/-): 0.3566 % / 1.6986 % ||T1||/||T2|| : 6.9035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.954292 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.038460 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.057824 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.044536 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.038865 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.035882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028672 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.429331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2088922495 5.6842472596 2 0.3605944296 9.8122735680 3 0.4256281367 11.5819307573 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.840485827832921 @@ 3 2 -112.688783647726922 @@ 3 3 -112.623749940669114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8688 % Double Excitation Contribution : 9.1312 % ||T1||/||T2|| : 3.1546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.936162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.072440 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072496 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.104395 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.138429 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.095486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.190650 Printed all double excitations greater than 0.060436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6247 % Double Excitation Contribution : 63.3753 % ||T1||/||T2|| : 0.7602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.136595 | | 3 1 | 1 2 | 16 | | -0.569038 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.281258 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.560874 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.355607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.121037 Printed all double excitations greater than 0.159217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5213 % Double Excitation Contribution : 23.4787 % ||T1||/||T2|| : 1.8053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.794078 | | 1 3 | 3 1 | 54 | | -0.351886 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.098184 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.169512 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.203661 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.255310 | | 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.140908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.174953 Printed all double excitations greater than 0.096910 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= 0.425628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208918 5.684952 2 0.360759 9.816762 3 0.425657 11.582727 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.623720695891294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8846 % Double Excitation Contribution : 9.1154 % ||T1||/||T2|| : 3.1576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.936241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.072421 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072483 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.104250 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.138295 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.095293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.190667 Printed all double excitations greater than 0.060384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6845 % Double Excitation Contribution : 63.3155 % ||T1||/||T2|| : 0.7612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.137154 | | 3 1 | 1 2 | 16 | | -0.569395 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.280802 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.560474 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.355563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.121135 Printed all double excitations greater than 0.159142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6055 % Double Excitation Contribution : 23.3945 % ||T1||/||T2|| : 1.8096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.794550 | | 1 3 | 3 1 | 54 | | -0.352046 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.098093 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.169412 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.203125 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.254324 | | 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.140645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.175049 Printed all double excitations greater than 0.096736 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= 0.360759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209373 5.697334 2 0.363466 9.890415 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= 0.363466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209354 5.696810 2 0.363358 9.887485 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= 0.363358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209355 5.696833 2 0.363363 9.887618 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.686014777959116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1266 % Double Excitation Contribution : 8.8734 % ||T1||/||T2|| : 3.2046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.937439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.072169 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072314 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.101931 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.136010 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.092553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190920 Printed all double excitations greater than 0.059577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.5632 % Double Excitation Contribution : 62.4368 % ||T1||/||T2|| : 0.7756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.146072 | | 3 1 | 1 2 | 16 | | -0.574331 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.272811 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.554580 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.355515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.122578 Printed all double excitations greater than 0.158034 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210425 5.725966 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210418 5.725763 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.838960162471295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5916 % Double Excitation Contribution : 8.4084 % ||T1||/||T2|| : 3.3004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.939694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.071589 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.071913 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.097328 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.131349 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.087304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191407 Printed all double excitations greater than 0.057995 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.379561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1548888110 4.2147389470 2 0.3163570598 8.6085135009 3 0.3681430045 10.0176807407 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.894489266294045 @@ 3 2 -112.733021017565164 @@ 3 3 -112.681235072794792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8076 % Double Excitation Contribution (+/-): 0.3803 % / 1.8121 % ||T1||/||T2|| : 6.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.952796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.060589 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.047433 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.040890 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.037154 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.041118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.197795 Printed all double excitations greater than 0.029614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9196 % Double Excitation Contribution (+/-): 2.8920 % / 15.1884 % ||T1||/||T2|| : 2.1286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.840313 | | 3 1 | 1 3 | 31 | | 0.247635 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.086849 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.217060 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.117994 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.153635 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.241559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.181019 Printed all double excitations greater than 0.085042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.7515 % Double Excitation Contribution (+/-): 7.8026 % / 44.4459 % ||T1||/||T2|| : 0.9560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.384464 | | 1 3 | 3 1 | 54 | | 0.199382 | | 3 1 | 1 2 | 16 | | -0.506801 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.418853 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.159911 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.238929 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.416515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.138205 Printed all double excitations greater than 0.144566 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= 0.368143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154999 4.217729 2 0.316697 8.617760 3 0.368603 10.030207 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= 0.368603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154996 4.217656 2 0.316693 8.617660 3 0.368590 10.029839 Converged root to diff. 0.000014 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.680788264682917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8155 % Double Excitation Contribution (+/-): 0.3789 % / 1.8056 % ||T1||/||T2|| : 6.6916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.952882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.060438 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.047262 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.040749 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.037092 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.041002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.197803 Printed all double excitations greater than 0.029560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0841 % Double Excitation Contribution (+/-): 2.8451 % / 15.0708 % ||T1||/||T2|| : 2.1405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.841603 | | 3 1 | 1 3 | 31 | | 0.246032 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.086416 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.215720 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.117887 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.152257 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.240688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.181201 Printed all double excitations greater than 0.084654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0853 % Double Excitation Contribution (+/-): 7.7751 % / 44.1396 % ||T1||/||T2|| : 0.9624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.391637 | | 1 3 | 3 1 | 54 | | 0.202927 | | 3 1 | 1 2 | 16 | | -0.503289 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.416477 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.160282 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.238495 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.415731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.138687 Printed all double excitations greater than 0.144104 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= 0.316693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155479 4.230793 2 0.318126 8.656644 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= 0.318126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155470 4.230549 2 0.318094 8.655782 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.731283928471726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8504 % Double Excitation Contribution (+/-): 0.3728 % / 1.7767 % ||T1||/||T2|| : 6.7469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.953267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.059714 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.046551 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.040122 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.036787 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.040458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.197839 Printed all double excitations greater than 0.029323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7880 % Double Excitation Contribution (+/-): 2.6370 % / 14.5750 % ||T1||/||T2|| : 2.1932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.847095 | | 3 1 | 1 3 | 31 | | 0.238843 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.084616 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.210298 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.117216 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.146001 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.236731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.181976 Printed all double excitations greater than 0.082975 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156848 4.268062 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156843 4.267903 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.892535528975657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9448 % Double Excitation Contribution (+/-): 0.3566 % / 1.6986 % ||T1||/||T2|| : 6.9035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.954292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.057824 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.044536 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.038460 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.035882 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.038865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028672 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.542200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1855628640 5.0494223862 2 0.1878346787 5.1112416088 3 0.4484842579 12.2038774540 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.863815213376256 @@ 4 2 -112.861543398680212 @@ 4 3 -112.600893819425835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7048 % Double Excitation Contribution : 16.2952 % ||T1||/||T2|| : 2.2664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.636150 | | 3 2 | 1 1 | 19 | | -0.636150 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.170438 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.170438 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.170438 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.170438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.182981 Printed all double excitations greater than 0.080735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7862 % Double Excitation Contribution : 19.2138 % ||T1||/||T2|| : 2.0505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.625131 | | 3 2 | 1 1 | 19 | | 0.625131 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.191262 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.177769 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.191262 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.177769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.179762 Printed all double excitations greater than 0.087667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0219 % Double Excitation Contribution : 98.9781 % ||T1||/||T2|| : 0.1016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.039574 | | 3 2 | 1 1 | 19 | | 0.039574 | | 4 1 | 1 3 | 13 | | 0.078927 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.932800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.020218 Printed all double excitations greater than 0.198975 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= 0.448484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186174 5.066058 2 0.188797 5.137422 3 0.453545 12.341575 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= 0.453545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186138 5.065062 2 0.188745 5.136026 3 0.453286 12.334543 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= 0.453286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186141 5.065149 2 0.188749 5.136126 3 0.453299 12.334904 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.596078693084493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7158 % Double Excitation Contribution : 15.2842 % ||T1||/||T2|| : 2.3543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.640079 | | 3 2 | 1 1 | 19 | | -0.640079 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.163633 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.163633 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.163633 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.163633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.184082 Printed all double excitations greater than 0.078190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7478 % Double Excitation Contribution : 18.2522 % ||T1||/||T2|| : 2.1163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.628939 | | 3 2 | 1 1 | 19 | | 0.628939 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.185427 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.171838 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.185427 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.171838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.180829 Printed all double excitations greater than 0.085445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0148 % Double Excitation Contribution : 98.9852 % ||T1||/||T2|| : 0.1013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.037350 | | 3 2 | 1 1 | 19 | | 0.037350 | | 4 1 | 1 3 | 13 | | 0.080658 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.932922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.020148 Printed all double excitations greater than 0.198983 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= 0.188749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187654 5.106313 2 0.190930 5.195482 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= 0.190930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187636 5.105824 2 0.190912 5.194990 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.858465719552456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6710 % Double Excitation Contribution : 13.3290 % ||T1||/||T2|| : 2.5500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.647612 | | 3 2 | 1 1 | 19 | | -0.647612 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.149799 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.149799 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.149799 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.149799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.186195 Printed all double excitations greater than 0.073018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6752 % Double Excitation Contribution : 16.3248 % ||T1||/||T2|| : 2.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.636502 | | 3 2 | 1 1 | 19 | | 0.636502 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.173199 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.159565 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.173199 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.159565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.182948 Printed all double excitations greater than 0.080808 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187664 5.106597 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.861714087574512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6826 % Double Excitation Contribution : 13.3174 % ||T1||/||T2|| : 2.5513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.647653 | | 3 2 | 1 1 | 19 | | -0.647653 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.149728 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.149728 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.149728 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.149728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.186207 Printed all double excitations greater than 0.072986 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.497545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1689957238 4.5986075706 2 0.1804695515 4.9108263036 3 0.4029099663 10.9637378939 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.880382353515429 @@ 4 2 -112.868908525849179 @@ 4 3 -112.646468111074199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1856 % Double Excitation Contribution (+/-): 0.2714 % / 3.5429 % ||T1||/||T2|| : 5.0216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.681104 | | 3 2 | 1 1 | 19 | | 0.681104 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.083412 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.066988 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.083412 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.066988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196149 Printed all double excitations greater than 0.039061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1345 % Double Excitation Contribution (+/-): 0.2799 % / 4.5856 % ||T1||/||T2|| : 4.4219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.678421 | | 3 2 | 1 1 | 19 | | 0.678421 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.096680 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.073410 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.096680 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.073410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195074 Printed all double excitations greater than 0.044116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9609 % Double Excitation Contribution (+/-): 7.0137 % / 92.0254 % ||T1||/||T2|| : 0.0985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.068338 | | 3 2 | 1 1 | 19 | | 0.068338 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.244604 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.888834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.019605 Printed all double excitations greater than 0.199037 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= 0.402910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169007 4.598926 2 0.181028 4.926015 3 0.408025 11.102934 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= 0.408025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169001 4.598759 2 0.180996 4.925140 3 0.407763 11.095787 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= 0.407763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168999 4.598685 2 0.180993 4.925079 3 0.407776 11.096156 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.641601844258190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4562 % Double Excitation Contribution (+/-): 0.2710 % / 3.2729 % ||T1||/||T2|| : 5.2171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.682142 | | 3 2 | 1 1 | 19 | | 0.682142 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.079346 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.063052 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.079346 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.063052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196424 Printed all double excitations greater than 0.037650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4303 % Double Excitation Contribution (+/-): 0.2774 % / 4.2923 % ||T1||/||T2|| : 4.5698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.679566 | | 3 2 | 1 1 | 19 | | 0.679566 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.092928 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.069644 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.092928 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.069644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195377 Printed all double excitations greater than 0.042754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9151 % Double Excitation Contribution (+/-): 7.0830 % / 92.0019 % ||T1||/||T2|| : 0.0961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.066648 | | 3 2 | 1 1 | 19 | | 0.066648 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.245865 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.888334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.019132 Printed all double excitations greater than 0.199083 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= 0.180993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169254 4.605639 2 0.182201 4.957949 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= 0.182201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169263 4.605868 2 0.182209 4.958150 Converged root to diff. -0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.867169409285864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9026 % Double Excitation Contribution (+/-): 0.2680 % / 2.8293 % ||T1||/||T2|| : 5.5933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.683849 | | 3 2 | 1 1 | 19 | | 0.683849 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.072192 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.056247 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.072192 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.056247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9355 % Double Excitation Contribution (+/-): 0.2716 % / 3.7929 % ||T1||/||T2|| : 4.8583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.681515 | | 3 2 | 1 1 | 19 | | 0.681515 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.086126 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.063032 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.086126 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.063032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195893 Printed all double excitations greater than 0.040321 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169270 4.606079 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.880107786235513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9189 % Double Excitation Contribution (+/-): 0.2677 % / 2.8134 % ||T1||/||T2|| : 5.6086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.683909 | | 3 2 | 1 1 | 19 | | 0.683909 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.071937 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.055983 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.071937 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.055983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196895 Printed all double excitations greater than 0.035106 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5996178723 Total MP2 energy: -113.0188031458 Total CC2 energy: -113.0637809755 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2220963 | 6.04355 | 48744.508 | 92.97 | | ^1A1 | 2 | 0.2720652 | 7.40327 | 59711.407 | 87.95 | | ^1A1 | 3 | 0.4901708 | 13.33823 | 107580.060 | 92.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1618268 | 4.40353 | 35516.882 | 98.11 | | ^3A1 | 2 | 0.1885468 | 5.13062 | 41381.229 | 97.76 | | ^3A1 | 3 | 0.3963900 | 10.78632 | 86997.554 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2234648 | 6.08079 | 49044.865 | 93.31 | | ^1B1 | 2 | 0.4342591 | 11.81679 | 95308.866 | 88.90 | | ^1B1 | 3 | 0.4615306 | 12.55889 | 101294.252 | 92.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1737388 | 4.72767 | 38131.252 | 98.52 | | ^3B1 | 2 | 0.3505507 | 9.53897 | 76936.977 | 96.92 | | ^3B1 | 3 | 0.4214656 | 11.46866 | 92500.997 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2234648 | 6.08079 | 49044.865 | 93.31 | | ^1B2 | 2 | 0.4342591 | 11.81679 | 95308.866 | 88.90 | | ^1B2 | 3 | 0.4615306 | 12.55889 | 101294.252 | 92.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1737388 | 4.72767 | 38131.252 | 98.52 | | ^3B2 | 2 | 0.3505507 | 9.53897 | 76936.976 | 96.92 | | ^3B2 | 3 | 0.4214656 | 11.46866 | 92500.997 | 98.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2109396 | 5.73996 | 46295.891 | 91.55 | | ^1A2 | 2 | 0.2220979 | 6.04359 | 48744.857 | 90.01 | | ^1A2 | 3 | 0.6113389 | 16.63538 | 134173.377 | 87.98 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1885450 | 5.13057 | 41380.835 | 97.76 | | ^3A2 | 2 | 0.2089903 | 5.68691 | 45868.065 | 97.25 | | ^3A2 | 3 | 0.6126173 | 16.67016 | 134453.944 | 96.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8416846546 2 ^1A1 -112.7917157825 3 ^1A1 -112.5736101500 1 ^3A1 -112.9019541506 2 ^3A1 -112.8752342224 3 ^3A1 -112.6673909505 1 ^1B1 -112.8403161257 2 ^1B1 -112.6295218266 3 ^1B1 -112.6022503985 1 ^3B1 -112.8900422071 2 ^3B1 -112.7132303095 3 ^3B1 -112.6423154169 1 ^1B2 -112.8403161257 2 ^1B2 -112.6295218266 3 ^1B2 -112.6022503985 1 ^3B2 -112.8900422074 2 ^3B2 -112.7132303183 3 ^3B2 -112.6423154181 1 ^1A2 -112.8528413728 2 ^1A2 -112.8416830617 3 ^1A2 -112.4524420829 1 ^3A2 -112.8752360172 2 ^3A2 -112.8547906903 3 ^3A2 -112.4511637246 Total SCF energy: -112.5996178723 Total RSTAR energy: -113.0637809755 Total CCSD energy: -113.0024737618 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1766987 | 4.80822 | 38780.881 | 91.99 | | ^1A1 | 2 | 0.2981243 | 8.11238 | 65430.729 | 91.44 | | ^1A1 | 3 | 0.5107780 | 13.89898 | 112102.804 | 88.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1235149 | 3.36101 | 27108.377 | 98.46 | | ^3A1 | 2 | 0.1512977 | 4.11702 | 33206.008 | 98.03 | | ^3A1 | 3 | 0.3823018 | 10.40296 | 83905.557 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2054934 | 5.59176 | 45100.589 | 93.91 | | ^1B1 | 2 | 0.4009483 | 10.91036 | 87997.987 | 77.36 | | ^1B1 | 3 | 0.4293314 | 11.68270 | 94227.353 | 79.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1522024 | 4.14164 | 33404.567 | 98.62 | | ^3B1 | 2 | 0.3352302 | 9.12208 | 73574.528 | 95.86 | | ^3B1 | 3 | 0.3795610 | 10.32838 | 83304.020 | 97.31 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2054934 | 5.59176 | 45100.589 | 93.91 | | ^1B2 | 2 | 0.4009483 | 10.91036 | 87997.987 | 77.36 | | ^1B2 | 3 | 0.4293314 | 11.68270 | 94227.353 | 79.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1522024 | 4.14164 | 33404.567 | 98.62 | | ^3B2 | 2 | 0.3352302 | 9.12208 | 73574.528 | 95.86 | | ^3B2 | 3 | 0.3795610 | 10.32838 | 83304.020 | 97.31 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1734442 | 4.71966 | 38066.601 | 91.42 | | ^1A2 | 2 | 0.1766991 | 4.80823 | 38780.962 | 88.48 | | ^1A2 | 3 | 0.5421997 | 14.75400 | 118999.067 | 1.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1512978 | 4.11702 | 33206.038 | 98.03 | | ^3A2 | 2 | 0.1670326 | 4.54519 | 36659.416 | 97.27 | | ^3A2 | 3 | 0.4975446 | 13.53888 | 109198.424 | 0.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8257750628 2 ^1A1 -112.7043494201 3 ^1A1 -112.4916958004 1 ^3A1 -112.8789589049 2 ^3A1 -112.8511760576 3 ^3A1 -112.6201719125 1 ^1B1 -112.7969803546 2 ^1B1 -112.6015254264 3 ^1B1 -112.5731423485 1 ^3B1 -112.8502713548 2 ^3B1 -112.6672435429 3 ^3B1 -112.6229127168 1 ^1B2 -112.7969803546 2 ^1B2 -112.6015254264 3 ^1B2 -112.5731423485 1 ^3B2 -112.8502713548 2 ^3B2 -112.6672435429 3 ^3B2 -112.6229127168 1 ^1A2 -112.8290295626 2 ^1A2 -112.8257746937 3 ^1A2 -112.4602741112 1 ^3A2 -112.8511759190 2 ^3A2 -112.8354411723 3 ^3A2 -112.5049291301 Total SCF energy: -112.5996178723 Total RSTAR energy: -113.0024737618 Total CC3 energy: -113.0493780773 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1909215 | 5.19524 | 41902.434 | 88.81 | | ^1A1 | 2 | 0.2980563 | 8.11052 | 65415.786 | 81.26 | | ^1A1 | 3 | 0.4608354 | 12.53997 | 101141.678 | 30.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1438698 | 3.91490 | 31575.776 | 97.69 | | ^3A1 | 2 | 0.1692739 | 4.60618 | 37151.324 | 96.92 | | ^3A1 | 3 | 0.3759831 | 10.23102 | 82518.746 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2104179 | 5.72576 | 46181.394 | 91.59 | | ^1B1 | 2 | 0.3633633 | 9.88762 | 79749.025 | 37.56 | | ^1B1 | 3 | 0.4256574 | 11.58273 | 93420.996 | 76.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1568425 | 4.26790 | 34422.960 | 97.94 | | ^3B1 | 2 | 0.3180941 | 8.65578 | 69813.595 | 82.79 | | ^3B1 | 3 | 0.3685898 | 10.02984 | 80896.113 | 48.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2104179 | 5.72576 | 46181.394 | 91.59 | | ^1B2 | 2 | 0.3633633 | 9.88762 | 79749.025 | 37.56 | | ^1B2 | 3 | 0.4256574 | 11.58273 | 93420.996 | 76.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1568425 | 4.26790 | 34422.960 | 97.94 | | ^3B2 | 2 | 0.3180941 | 8.65578 | 69813.595 | 82.79 | | ^3B2 | 3 | 0.3685898 | 10.02984 | 80896.113 | 48.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1876640 | 5.10660 | 41187.485 | 86.68 | | ^1A2 | 2 | 0.1909124 | 5.19499 | 41900.419 | 83.68 | | ^1A2 | 3 | 0.4532994 | 12.33490 | 99487.714 | 1.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1692703 | 4.60608 | 37150.534 | 96.92 | | ^3A2 | 2 | 0.1822087 | 4.95815 | 39990.180 | 95.94 | | ^3A2 | 3 | 0.4077762 | 11.09616 | 89496.538 | 0.92 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8584565387 2 ^1A1 -112.7513218207 3 ^1A1 -112.5885426782 1 ^3A1 -112.9055082545 2 ^3A1 -112.8801041896 3 ^3A1 -112.6733950032 1 ^1B1 -112.8389601625 2 ^1B1 -112.6860147780 3 ^1B1 -112.6237206959 1 ^3B1 -112.8925355290 2 ^3B1 -112.7312839285 3 ^3B1 -112.6807882647 1 ^1B2 -112.8389601625 2 ^1B2 -112.6860147780 3 ^1B2 -112.6237206959 1 ^3B2 -112.8925355290 2 ^3B2 -112.7312839285 3 ^3B2 -112.6807882647 1 ^1A2 -112.8617140876 2 ^1A2 -112.8584657196 3 ^1A2 -112.5960786931 1 ^3A2 -112.8801077862 2 ^3A2 -112.8671694093 3 ^3A2 -112.6416018443 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 18701.434 1934.359 Date and time (Linux) : Wed Oct 9 15:56:07 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 11 minutes 43 seconds Total wall time used in DALTON: 32 minutes 15 seconds Date and time (Linux) : Wed Oct 9 15:56:07 2019 Host name : nazare077.cluster