************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:43:24 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.800 ******************************************************************* *********** 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: 0.66 seconds Total wall time used in HERMIT: 0.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.682295 -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 14:43:25 2019 Host name : nazare062.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 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 : 0.406 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.599617872279 @ Nuclear repulsion: 17.142857142857 @ Electronic energy: -129.742475015136 @ Final gradient norm: 0.000000628110 Date and time (Linux) : Wed Oct 9 14:43:25 2019 Host name : nazare062.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 : 0.46 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 14:43:25 2019 Host name : nazare062.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -113.0448474858132215 Iter. 1: Coupled cluster CC2 energy : -113.0396701037043101 Iter. 2: Coupled cluster CC2 energy : -113.0664860709876223 Iter. 3: Coupled cluster CC2 energy : -113.0913267253756658 Iter. 4: Coupled cluster CC2 energy : -113.0905930733926255 Iter. 5: Coupled cluster CC2 energy : -113.0897855358085309 Iter. 6: Coupled cluster CC2 energy : -113.0902973269508180 Iter. 7: Coupled cluster CC2 energy : -113.0902288068408126 Iter. 8: Coupled cluster CC2 energy : -113.0902053788249617 Iter. 9: Coupled cluster CC2 energy : -113.0902073059695283 Iter. 10: Coupled cluster CC2 energy : -113.0902061755170678 Iter. 11: Coupled cluster CC2 energy : -113.0902072727833172 Iter. 12: Coupled cluster CC2 energy : -113.0902070112493760 Iter. 13: Coupled cluster CC2 energy : -113.0902070187943309 CC2 energy converged to within 0.10D-07 is -113.090207018794 Final 2-norm of the CC vector function: 7.94812852D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5996178723 Total MP2 energy: -113.0448474858 Total CC2 energy: -113.0902070188 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2220374352 6.0419459578 2 0.2720055883 7.4016485711 3 0.4901516502 13.3377048757 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.868169583608207 @@ 1 2 -112.818201430470893 @@ 1 3 -112.600055368558159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9591 % Double Excitation Contribution : 7.0409 % ||T1||/||T2|| : 3.6335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.670200 | | 3 3 | 1 1 | 151 | | -0.670200 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.123766 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.058453 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.123766 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.058453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192831 Printed all double excitations greater than 0.053069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9305 % Double Excitation Contribution : 12.0695 % ||T1||/||T2|| : 2.6991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.223325 | | 1 1 | 3 5 | 111 | | -0.192331 | | 2 2 | 1 1 | 136 | | 0.612806 | | 3 3 | 1 1 | 151 | | 0.612806 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.127119 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.211743 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.127119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.187543 Printed all double excitations greater than 0.069482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6043 % Double Excitation Contribution : 7.3957 % ||T1||/||T2|| : 3.5385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.896747 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.067394 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.108883 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.108883 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.074026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9154 Printed all single excitations greater than 0.192462 Printed all double excitations greater than 0.054390 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1616862937 4.3997078587 2 0.1884533783 5.1280772813 3 0.3962747007 10.7831831327 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.928520725116726 @@ 1 2 -112.901753640542523 @@ 1 3 -112.693932318122066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1057 % Double Excitation Contribution (+/-): 1.2120 % / 0.6823 % ||T1||/||T2|| : 7.1966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.685110 | | 3 3 | 1 1 | 151 | | 0.685110 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.085474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7557 % Double Excitation Contribution (+/-): 0.4038 % / 1.8405 % ||T1||/||T2|| : 6.5997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.686178 | | 3 3 | 1 1 | 151 | | 0.686178 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.099425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197743 Printed all double excitations greater than 0.029962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3453 % Double Excitation Contribution (+/-): 0.5416 % / 1.1131 % ||T1||/||T2|| : 7.7092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.886727 | | 1 1 | 3 5 | 111 | | -0.416761 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.036650 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.046075 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.036650 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.046075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198338 Printed all double excitations greater than 0.025727 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 77 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2232111598 6.0738846305 2 0.4330549275 11.7840240162 3 0.4611455224 12.5484079855 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.866995858947647 @@ 2 2 -112.657152091295117 @@ 2 3 -112.629061496440727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3036 % Double Excitation Contribution : 6.6964 % ||T1||/||T2|| : 3.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.947009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.126160 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.106188 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.061327 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.065523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193188 Printed all double excitations greater than 0.051755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7034 % Double Excitation Contribution : 11.2966 % ||T1||/||T2|| : 2.8022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.531818 | | 2 1 | 1 4 | 46 | | -0.734903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.140642 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.178301 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.093576 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.067408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.188365 Printed all double excitations greater than 0.067221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5179 % Double Excitation Contribution : 7.4821 % ||T1||/||T2|| : 3.5164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.835549 | | 1 2 | 3 1 | 78 | | -0.288280 | | 2 1 | 1 4 | 46 | | 0.353473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.072500 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.079674 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.121305 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.105196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192372 Printed all double excitations greater than 0.054707 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 77 3 5.09885166D-01 5.12757453D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.17336364 2 0.41703925 3 0.50988517 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00512757 ==== 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 0.1735338950 4.7220974906 2 0.3496840454 9.5153869123 3 0.4215980649 11.4722669260 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.916673123784918 @@ 2 2 -112.740522973365117 @@ 2 3 -112.668608953899550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5211 % Double Excitation Contribution (+/-): 0.4331 % / 1.0458 % ||T1||/||T2|| : 8.1620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.958417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.036850 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.037365 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.048619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9113 % Double Excitation Contribution (+/-): 0.8078 % / 2.2809 % ||T1||/||T2|| : 5.6015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.932940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.037123 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.060748 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.078752 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.063048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1218 % Double Excitation Contribution (+/-): 0.4796 % / 1.3986 % ||T1||/||T2|| : 7.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.902176 | | 1 2 | 3 1 | 78 | | -0.373953 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.060308 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.046646 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.053262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198113 Printed all double excitations greater than 0.027409 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2232111598 6.0738846305 2 0.4330549275 11.7840240162 3 0.4611455224 12.5484079855 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.866995858947647 @@ 3 2 -112.657152091295117 @@ 3 3 -112.629061496440727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3036 % Double Excitation Contribution : 6.6964 % ||T1||/||T2|| : 3.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.947009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.106188 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.126160 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.061327 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.065523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193188 Printed all double excitations greater than 0.051755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7034 % Double Excitation Contribution : 11.2966 % ||T1||/||T2|| : 2.8022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.531818 | | 3 1 | 1 4 | 46 | | -0.734903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.178301 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.067408 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.093576 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.140642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.188365 Printed all double excitations greater than 0.067221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5179 % Double Excitation Contribution : 7.4821 % ||T1||/||T2|| : 3.5164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.835549 | | 1 3 | 3 1 | 84 | | -0.288280 | | 3 1 | 1 4 | 46 | | 0.353473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.079674 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.105196 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.121305 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.072500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192372 Printed all double excitations greater than 0.054707 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 3 5.09885166D-01 5.12757453D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.17336364 2 0.41703925 3 0.50988517 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00512757 ==== 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 0.1735338950 4.7220974907 2 0.3496840454 9.5153869120 3 0.4215980649 11.4722669257 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.916673123780882 @@ 3 2 -112.740522973373515 @@ 3 3 -112.668608953912624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5211 % Double Excitation Contribution (+/-): 0.4331 % / 1.0458 % ||T1||/||T2|| : 8.1620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.958417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.048619 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.036850 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.037365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9113 % Double Excitation Contribution (+/-): 0.8078 % / 2.2809 % ||T1||/||T2|| : 5.6015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.932940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.037123 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.063048 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.078752 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.060748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1218 % Double Excitation Contribution (+/-): 0.4796 % / 1.3986 % ||T1||/||T2|| : 7.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.902176 | | 1 3 | 3 1 | 84 | | -0.373953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.053262 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.060308 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.046646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198113 Printed all double excitations greater than 0.027409 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2108717420 5.7381119906 2 0.2220390447 6.0419897546 3 0.6114972517 16.6396866594 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.879335276792958 @@ 4 2 -112.868167974106214 @@ 4 3 -112.478709767091289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5362 % Double Excitation Contribution : 8.4638 % ||T1||/||T2|| : 3.2886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.664874 | | 3 2 | 1 1 | 31 | | -0.664850 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.110084 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.110087 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.110086 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.110085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.191349 Printed all double excitations greater than 0.058185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9980 % Double Excitation Contribution : 10.0020 % ||T1||/||T2|| : 2.9997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.659442 | | 3 2 | 1 1 | 31 | | 0.659437 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.117625 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.117623 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.125919 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.125920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.189735 Printed all double excitations greater than 0.063252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9743 % Double Excitation Contribution : 12.0257 % ||T1||/||T2|| : 2.7047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.646481 | | 3 2 | 2 1 | 32 | | 0.646468 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.141790 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.141785 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.136658 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.136663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.187589 Printed all double excitations greater than 0.069356 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1884514996 5.1280261618 2 0.2088838977 5.6840199949 3 0.6127640568 16.6741581806 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.901755519147159 @@ 4 2 -112.881323121121213 @@ 4 3 -112.477442961957991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7556 % Double Excitation Contribution (+/-): 0.4038 % / 1.8405 % ||T1||/||T2|| : 6.5997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.686157 | | 3 2 | 1 1 | 31 | | 0.686200 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.047568 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.047564 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.051854 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.051855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197743 Printed all double excitations greater than 0.029962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2421 % Double Excitation Contribution (+/-): 0.4427 % / 2.3152 % ||T1||/||T2|| : 5.9379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.685341 | | 3 2 | 1 1 | 31 | | 0.685369 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.052251 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.052252 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.060851 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.060854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197223 Printed all double excitations greater than 0.033214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0001 % Double Excitation Contribution (+/-): 1.0370 % / 2.9630 % ||T1||/||T2|| : 4.8990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.677039 | | 3 2 | 2 1 | 32 | | 0.677043 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.051258 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.071261 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.071258 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.068585 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.051260 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.068589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195959 Printed all double excitations greater than 0.040000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.0902070187943309 Iter. 1: Coupled cluster CCSD energy : -112.9827679636525062 Iter. 2: Coupled cluster CCSD energy : -113.0189592707129265 Iter. 3: Coupled cluster CCSD energy : -113.0300498182650273 Iter. 4: Coupled cluster CCSD energy : -113.0297395724820433 Iter. 5: Coupled cluster CCSD energy : -113.0291669634863041 Iter. 6: Coupled cluster CCSD energy : -113.0287751245658683 Iter. 7: Coupled cluster CCSD energy : -113.0285723362297858 Iter. 8: Coupled cluster CCSD energy : -113.0285641283824418 Iter. 9: Coupled cluster CCSD energy : -113.0285544263143294 Iter. 10: Coupled cluster CCSD energy : -113.0285580159897734 Iter. 11: Coupled cluster CCSD energy : -113.0285549622468437 Iter. 12: Coupled cluster CCSD energy : -113.0285549979485467 Iter. 13: Coupled cluster CCSD energy : -113.0285548093766010 Iter. 14: Coupled cluster CCSD energy : -113.0285547609609296 Iter. 15: Coupled cluster CCSD energy : -113.0285547238962636 Iter. 16: Coupled cluster CCSD energy : -113.0285547429554924 Iter. 17: Coupled cluster CCSD energy : -113.0285547418951495 CCSD energy converged to within 0.10D-07 is -113.028554741895 Final 2-norm of the CC vector function: 3.41179245D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5996178723 Total RSTAR energy: -113.0902070188 Total CCSD energy: -113.0285547419 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1766485030 4.8068502860 2 0.2981906659 8.1141807769 3 0.5111966780 13.9103692107 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.851906238866420 @@ 1 2 -112.730364076023349 @@ 1 3 -112.517358063937948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0375 % Double Excitation Contribution : 7.9625 % ||T1||/||T2|| : 3.3998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.667324 | | 3 3 | 1 1 | 151 | | -0.667324 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.136930 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.136930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.191872 Printed all double excitations greater than 0.056436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4980 % Double Excitation Contribution : 8.5020 % ||T1||/||T2|| : 3.2805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.331782 | | 1 1 | 3 5 | 111 | | -0.265375 | | 2 2 | 1 1 | 136 | | 0.590996 | | 3 3 | 1 1 | 151 | | 0.590996 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.119272 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.121429 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.119272 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.075353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.191309 Printed all double excitations greater than 0.058316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9270 % Double Excitation Contribution : 11.0730 % ||T1||/||T2|| : 2.8339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.809851 | | 1 1 | 2 5 | 110 | | 0.241845 | | 2 2 | 1 1 | 136 | | -0.211655 | | 3 3 | 1 1 | 151 | | -0.211655 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.088614 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.088614 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.071390 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.071390 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.067080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9134 Printed all single excitations greater than 0.188602 Printed all double excitations greater than 0.066552 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1232616228 3.3541193760 2 0.1510880356 4.1113145854 3 0.3822112615 10.4004974860 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.905293119107412 @@ 1 2 -112.877466706326231 @@ 1 3 -112.646343480396979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4707 % Double Excitation Contribution (+/-): 0.7808 % / 0.7485 % ||T1||/||T2|| : 8.0243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.686345 | | 3 3 | 1 1 | 151 | | 0.686345 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.064261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0413 % Double Excitation Contribution (+/-): 0.2424 % / 1.7163 % ||T1||/||T2|| : 7.0750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.687662 | | 3 3 | 1 1 | 151 | | 0.687662 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.091143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4168 % Double Excitation Contribution (+/-): 0.2816 % / 1.3015 % ||T1||/||T2|| : 7.8845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.863727 | | 1 1 | 3 5 | 111 | | -0.466992 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.038989 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.038989 | | 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.025636 | | 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.025636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025165 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2052412510 5.5848985376 2 0.4009916293 10.9115372887 3 0.4293180462 11.6823383022 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.823313490860926 @@ 2 2 -112.627563112637617 @@ 2 3 -112.599236695740686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9523 % Double Excitation Contribution : 6.0477 % ||T1||/||T2|| : 3.9415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.948227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.098991 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.069702 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.063490 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.064777 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.072816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.193858 Printed all double excitations greater than 0.049184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8071 % Double Excitation Contribution : 22.1929 % ||T1||/||T2|| : 1.8724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.611540 | | 1 2 | 3 1 | 78 | | -0.263369 | | 2 1 | 1 4 | 46 | | -0.561627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.143593 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.121340 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.292127 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.109181 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.158370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.176417 Printed all double excitations greater than 0.094219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0925 % Double Excitation Contribution : 19.9075 % ||T1||/||T2|| : 2.0058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.678786 | | 1 2 | 3 1 | 78 | | -0.306312 | | 2 1 | 1 4 | 46 | | 0.475449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.127257 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.244363 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.108523 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.181851 | | 2 1 3 3 | 1 1 1 1 | 46 82 | 22726 | 0.094686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.178989 Printed all double excitations greater than 0.089236 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1518326070 4.1315754038 2 0.3346772302 9.1070306982 3 0.3797031089 10.3322471814 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.876722134926197 @@ 2 2 -112.693877511660233 @@ 2 3 -112.648851633016690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6335 % Double Excitation Contribution (+/-): 0.2332 % / 1.1334 % ||T1||/||T2|| : 8.4957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.959943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.025528 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.040744 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.036331 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.023941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9791 % Double Excitation Contribution (+/-): 0.3953 % / 3.6255 % ||T1||/||T2|| : 4.8857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.224420 | | 2 1 | 1 4 | 46 | | -0.907025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.042753 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.043799 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.046594 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.097852 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.087265 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.059857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.195938 Printed all double excitations greater than 0.040104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3800 % Double Excitation Contribution (+/-): 0.2764 % / 2.3436 % ||T1||/||T2|| : 6.0965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.860416 | | 1 2 | 3 1 | 78 | | -0.422879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.044679 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.067056 | | 1 1 2 1 | 22 11 1 5 | 97 119 | (-) 12841 | -0.032387 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.044096 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.041516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.032373 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2052412510 5.5848985376 2 0.4009916293 10.9115372887 3 0.4293180462 11.6823383022 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.823313490860926 @@ 3 2 -112.627563112637617 @@ 3 3 -112.599236695740700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9523 % Double Excitation Contribution : 6.0477 % ||T1||/||T2|| : 3.9415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.948227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.069702 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.098991 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.072816 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.063490 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.064777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.193858 Printed all double excitations greater than 0.049184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8071 % Double Excitation Contribution : 22.1929 % ||T1||/||T2|| : 1.8724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.611540 | | 1 3 | 3 1 | 84 | | -0.263369 | | 3 1 | 1 4 | 46 | | -0.561627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.143593 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.292127 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.109181 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.121340 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.158370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.176417 Printed all double excitations greater than 0.094219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0925 % Double Excitation Contribution : 19.9075 % ||T1||/||T2|| : 2.0058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.678786 | | 1 3 | 3 1 | 84 | | -0.306312 | | 3 1 | 1 4 | 46 | | 0.475449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.244363 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.108523 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.127257 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.181851 | | 2 2 3 1 | 1 10 1 4 | 46 55 | 21106 | 0.094686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.178989 Printed all double excitations greater than 0.089236 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1518326070 4.1315754038 2 0.3346772302 9.1070306982 3 0.3797031089 10.3322471814 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.876722134926197 @@ 3 2 -112.693877511660247 @@ 3 3 -112.648851633016690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6335 % Double Excitation Contribution (+/-): 0.2332 % / 1.1334 % ||T1||/||T2|| : 8.4957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.959943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.040744 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.036331 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.025528 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.023941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9791 % Double Excitation Contribution (+/-): 0.3953 % / 3.6255 % ||T1||/||T2|| : 4.8857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.224420 | | 3 1 | 1 4 | 46 | | -0.907025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.042753 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.043799 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.097852 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.046594 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.087265 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.059857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.195938 Printed all double excitations greater than 0.040104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3800 % Double Excitation Contribution (+/-): 0.2764 % / 2.3436 % ||T1||/||T2|| : 6.0965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.860416 | | 1 3 | 3 1 | 84 | | -0.422879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.044679 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.044096 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.067056 | | 3 1 1 1 | 7 21 2 5 | 22 129 | (-) 13846 | -0.032387 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.041516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.032373 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1732887090 4.7154256400 2 0.1766489354 4.8068620511 3 0.5447671789 14.8238690087 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.855266032891350 @@ 4 2 -112.851905806507162 @@ 4 3 -112.483787563043876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4660 % Double Excitation Contribution : 8.5340 % ||T1||/||T2|| : 3.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665151 | | 3 2 | 1 1 | 31 | | -0.665152 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.112890 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.112889 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.112889 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.112890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.191276 Printed all double excitations greater than 0.058426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5458 % Double Excitation Contribution : 11.4542 % ||T1||/||T2|| : 2.7804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.654543 | | 3 2 | 1 1 | 31 | | 0.654543 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.127832 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.127832 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.140783 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.140783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.188198 Printed all double excitations greater than 0.067688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5437 % Double Excitation Contribution : 98.4563 % ||T1||/||T2|| : 0.1252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.116776 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.914889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.024849 Printed all double excitations greater than 0.198450 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1510882282 4.1113198282 2 0.1669245149 4.5422471087 3 0.5002549436 13.6126294744 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.877466513658320 @@ 4 2 -112.861630227006970 @@ 4 3 -112.528299798251808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0413 % Double Excitation Contribution (+/-): 0.2424 % / 1.7163 % ||T1||/||T2|| : 7.0749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.687660 | | 3 2 | 1 1 | 31 | | 0.687660 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.039958 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.039958 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.051181 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.051181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2890 % Double Excitation Contribution (+/-): 0.2336 % / 2.4774 % ||T1||/||T2|| : 5.9905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.686110 | | 3 2 | 1 1 | 31 | | 0.686110 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.047628 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.047628 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.065927 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.065927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4613 % Double Excitation Contribution (+/-): 7.3862 % / 92.1525 % ||T1||/||T2|| : 0.0681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.047117 | | 3 2 | 1 1 | 31 | | 0.047117 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.249893 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.874329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9118 Printed all single excitations greater than 0.013584 Printed all double excitations greater than 0.199538 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.0285547418951495 Iter. 1: Coupled cluster CC3 energy : -113.0786545399580802 Iter. 2: Coupled cluster CC3 energy : -113.0715436175420621 Iter. 3: Coupled cluster CC3 energy : -113.0745457312777802 Iter. 4: Coupled cluster CC3 energy : -113.0760464338734721 Iter. 5: Coupled cluster CC3 energy : -113.0759643535381826 Iter. 6: Coupled cluster CC3 energy : -113.0760515346959778 Iter. 7: Coupled cluster CC3 energy : -113.0760671684538039 Iter. 8: Coupled cluster CC3 energy : -113.0760683612389954 Iter. 9: Coupled cluster CC3 energy : -113.0760684983872295 Iter. 10: Coupled cluster CC3 energy : -113.0760683913536155 Iter. 11: Coupled cluster CC3 energy : -113.0760686280241458 Iter. 12: Coupled cluster CC3 energy : -113.0760687800900115 Iter. 13: Coupled cluster CC3 energy : -113.0760688159187026 Iter. 14: Coupled cluster CC3 energy : -113.0760688301181318 Iter. 15: Coupled cluster CC3 energy : -113.0760688311964230 CC3 energy converged to within 0.10D-07 is -113.076068831196 Final 2-norm of the CC vector function: 3.04963336D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5996178723 Total RSTAR energy: -113.0285547419 Total CC3 energy: -113.0760688312 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.511197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1880533111 5.1171908998 2 0.3015757601 8.2062938754 3 0.4535013877 12.3404005000 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.888015520114919 @@ 1 2 -112.774493071134870 @@ 1 3 -112.622567443514086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1366 % Double Excitation Contribution : 12.8634 % ||T1||/||T2|| : 2.6027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.649153 | | 3 3 | 1 1 | 151 | | -0.649153 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.189205 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.085827 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.189205 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.085827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.186694 Printed all double excitations greater than 0.071731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8454 % Double Excitation Contribution : 26.1546 % ||T1||/||T2|| : 1.6803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.346440 | | 1 1 | 3 5 | 111 | | -0.261898 | | 2 2 | 1 1 | 136 | | 0.503523 | | 3 3 | 1 1 | 151 | | 0.503523 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.216316 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.295192 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.216316 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.114236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.171867 Printed all double excitations greater than 0.102283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3174 % Double Excitation Contribution : 72.6826 % ||T1||/||T2|| : 0.6131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.485434 | | 1 1 | 3 5 | 111 | | -0.137912 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.173679 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.172911 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.173679 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.710699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9219 Printed all single excitations greater than 0.104532 Printed all double excitations greater than 0.170508 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= 0.453501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188633 5.132961 2 0.299948 8.162012 3 0.461251 12.551291 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= 0.461251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188558 5.130916 2 0.300122 8.166743 3 0.460353 12.526853 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= 0.460353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188561 5.131011 2 0.300103 8.166212 3 0.460461 12.529775 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= 0.460461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188561 5.131000 2 0.300101 8.166160 3 0.460454 12.529582 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 -112.615615137578615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4801 % Double Excitation Contribution : 12.5199 % ||T1||/||T2|| : 2.6434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.650486 | | 3 3 | 1 1 | 151 | | -0.650486 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.185615 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.084129 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.185615 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.084129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.187062 Printed all double excitations greater than 0.070767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4207 % Double Excitation Contribution : 23.5793 % ||T1||/||T2|| : 1.8003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.342763 | | 1 1 | 3 5 | 111 | | -0.261469 | | 2 2 | 1 1 | 136 | | 0.518138 | | 3 3 | 1 1 | 151 | | 0.518138 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.206521 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.269591 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.206521 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.118054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.174838 Printed all double excitations greater than 0.097117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1619 % Double Excitation Contribution : 69.8381 % ||T1||/||T2|| : 0.6572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.513113 | | 1 1 | 3 5 | 111 | | -0.126300 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.212660 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.212660 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.681325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9132 Printed all single excitations greater than 0.109840 Printed all double excitations greater than 0.167138 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= 0.300101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189982 5.169686 2 0.298045 8.110214 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= 0.298045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190001 5.170202 2 0.298034 8.109914 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 -112.778034978885685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3520 % Double Excitation Contribution : 11.6480 % ||T1||/||T2|| : 2.7541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.653856 | | 3 3 | 1 1 | 151 | | -0.653856 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.176348 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.079577 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.176348 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.079577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.187992 Printed all double excitations greater than 0.068258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2021 % Double Excitation Contribution : 18.7979 % ||T1||/||T2|| : 2.0784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.334966 | | 1 1 | 3 5 | 111 | | -0.259886 | | 2 2 | 1 1 | 136 | | 0.544678 | | 3 3 | 1 1 | 151 | | 0.544678 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.185246 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.218792 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.185246 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.121800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.180224 Printed all double excitations greater than 0.086713 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190819 5.192438 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190817 5.192384 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 -112.885252242674639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7883 % Double Excitation Contribution : 11.2117 % ||T1||/||T2|| : 2.8141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.655539 | | 3 3 | 1 1 | 151 | | -0.655539 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.171589 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.077166 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.171589 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.077166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.188455 Printed all double excitations greater than 0.066968 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.382211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1444576710 3.9308931886 2 0.1688534772 4.5947368429 3 0.3757516273 10.2247218992 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.931611160163087 @@ 1 2 -112.907215354009054 @@ 1 3 -112.700317203851455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3491 % Double Excitation Contribution (+/-): 1.7665 % / 0.8844 % ||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 | 136 | | 0.682458 | | 3 3 | 1 1 | 151 | | 0.682458 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.109051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 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 : 4.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5162 % Double Excitation Contribution (+/-): 0.2701 % / 3.2138 % ||T1||/||T2|| : 5.2635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.682253 | | 3 3 | 1 1 | 151 | | 0.682253 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.140580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196485 Printed all double excitations greater than 0.037330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7589 % Double Excitation Contribution (+/-): 0.3605 % / 1.8807 % ||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 | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.870750 | | 1 1 | 3 5 | 111 | | -0.440312 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.047897 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.047897 | | 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.035026 | | 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.035026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029941 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= 0.375752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144429 3.930104 2 0.168861 4.594936 3 0.375817 10.226505 Converged root to diff. -0.000066 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.700251676602434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3616 % Double Excitation Contribution (+/-): 1.7544 % / 0.8840 % ||T1||/||T2|| : 6.0746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.682504 | | 3 3 | 1 1 | 151 | | 0.682504 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.108587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5312 % Double Excitation Contribution (+/-): 0.2698 % / 3.1990 % ||T1||/||T2|| : 5.2753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.682309 | | 3 3 | 1 1 | 151 | | 0.682309 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.140142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196501 Printed all double excitations greater than 0.037249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7607 % Double Excitation Contribution (+/-): 0.3600 % / 1.8793 % ||T1||/||T2|| : 6.6073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.870767 | | 1 1 | 3 5 | 111 | | -0.440322 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.047864 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.047864 | | 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.035013 | | 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.035013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197748 Printed all double excitations greater than 0.029929 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= 0.168861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143719 3.910802 2 0.169113 4.601785 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= 0.169113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143721 3.910860 2 0.169114 4.601832 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 -112.906954606471317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6673 % Double Excitation Contribution (+/-): 1.4546 % / 0.8781 % ||T1||/||T2|| : 6.4706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.683657 | | 3 3 | 1 1 | 151 | | 0.683657 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.096031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9174 % Double Excitation Contribution (+/-): 0.2675 % / 2.8152 % ||T1||/||T2|| : 5.6071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.683786 | | 3 3 | 1 1 | 151 | | 0.683786 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.127964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196893 Printed all double excitations greater than 0.035115 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143663 3.909277 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 -112.932405547916133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6944 % Double Excitation Contribution (+/-): 1.4283 % / 0.8774 % ||T1||/||T2|| : 6.5094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.683758 | | 3 3 | 1 1 | 151 | | 0.683758 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.094866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197681 Printed all double excitations greater than 0.030369 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.429318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2085958448 5.6761816775 2 0.3597678663 9.7897816353 3 0.4256797502 11.5833352344 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.867472986396479 @@ 2 2 -112.716300964931406 @@ 2 3 -112.650389080947420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8702 % Double Excitation Contribution : 9.1298 % ||T1||/||T2|| : 3.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.936096 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.138714 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.104635 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.072322 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.072366 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.095092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.190652 Printed all double excitations greater than 0.060431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8119 % Double Excitation Contribution : 63.1881 % ||T1||/||T2|| : 0.7633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.133911 | | 2 1 | 1 4 | 46 | | -0.571425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.281525 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.559804 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.354495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.121346 Printed all double excitations greater than 0.158982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3570 % Double Excitation Contribution : 23.6430 % ||T1||/||T2|| : 1.7971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.792553 | | 1 2 | 3 1 | 78 | | -0.352928 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.169562 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.097990 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.257288 | | 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.141821 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.204695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.174765 Printed all double excitations greater than 0.097248 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= 0.425680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208621 5.676880 2 0.359930 9.794194 3 0.425710 11.584166 Converged root to diff. -0.000031 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.650358535582626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8857 % Double Excitation Contribution : 9.1143 % ||T1||/||T2|| : 3.1578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.936174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.138581 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.104493 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.072302 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.072353 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.094903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.190668 Printed all double excitations greater than 0.060380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8701 % Double Excitation Contribution : 63.1299 % ||T1||/||T2|| : 0.7642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.134446 | | 2 1 | 1 4 | 46 | | -0.571779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.281077 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.559412 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.354458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.121441 Printed all double excitations greater than 0.158909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4482 % Double Excitation Contribution : 23.5518 % ||T1||/||T2|| : 1.8017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.793065 | | 1 2 | 3 1 | 78 | | -0.353107 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.169485 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.097908 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.256234 | | 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.141544 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.204077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.174869 Printed all double excitations greater than 0.097060 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= 0.359930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209087 5.689558 2 0.362675 9.868899 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= 0.362675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209067 5.689006 2 0.362566 9.865926 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= 0.362566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209068 5.689030 2 0.362571 9.866061 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 -112.713497732571682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1307 % Double Excitation Contribution : 8.8693 % ||T1||/||T2|| : 3.2054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.937388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.136264 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.102149 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.072044 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.072179 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.092132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190925 Printed all double excitations greater than 0.059563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7592 % Double Excitation Contribution : 62.2408 % ||T1||/||T2|| : 0.7789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.143248 | | 2 1 | 1 4 | 46 | | -0.576874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.272980 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.553442 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.354447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.122897 Printed all double excitations greater than 0.157786 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210145 5.718339 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210138 5.718133 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.865931296288394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5944 % Double Excitation Contribution : 8.4056 % ||T1||/||T2|| : 3.3010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.939638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.131596 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.097534 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.071469 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.071780 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.086929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.191410 Printed all double excitations greater than 0.057985 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.379703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1545079174 4.2043743047 2 0.3156655221 8.5896958029 3 0.3675475835 10.0014785110 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.921560913765902 @@ 2 2 -112.760403309125934 @@ 2 3 -112.708521247663029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8047 % Double Excitation Contribution (+/-): 0.3814 % / 1.8140 % ||T1||/||T2|| : 6.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.952247 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.040949 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.060673 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.047370 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.041265 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.037289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.197792 Printed all double excitations greater than 0.029633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0223 % Double Excitation Contribution (+/-): 2.8715 % / 15.1063 % ||T1||/||T2|| : 2.1360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.840331 | | 2 1 | 1 5 | 61 | | 0.249572 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.086984 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.152979 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.216716 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.240280 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.117661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.181132 Printed all double excitations greater than 0.084800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9819 % Double Excitation Contribution (+/-): 7.9073 % / 45.1107 % ||T1||/||T2|| : 0.9414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.372585 | | 1 2 | 3 1 | 78 | | 0.194177 | | 2 1 | 1 4 | 46 | | -0.510094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.240292 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.421176 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.420089 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.162015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.137087 Printed all double excitations greater than 0.145627 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= 0.367548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154625 4.207566 2 0.316022 8.599401 3 0.368041 10.014902 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= 0.368041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154622 4.207486 2 0.316018 8.599296 3 0.368026 10.014500 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.708042731610661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8132 % Double Excitation Contribution (+/-): 0.3798 % / 1.8070 % ||T1||/||T2|| : 6.6880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.952340 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.040798 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.060514 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.047187 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.041139 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.037220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.197801 Printed all double excitations greater than 0.029576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1973 % Double Excitation Contribution (+/-): 2.8203 % / 14.9824 % ||T1||/||T2|| : 2.1488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.841718 | | 2 1 | 1 5 | 61 | | 0.247834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.086529 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.151472 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.215290 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.239362 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.117542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.181325 Printed all double excitations greater than 0.084386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.3045 % Double Excitation Contribution (+/-): 7.8855 % / 44.8099 % ||T1||/||T2|| : 0.9475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.380001 | | 1 2 | 3 1 | 78 | | 0.197832 | | 2 1 | 1 4 | 46 | | -0.506476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.239971 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.418802 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.419385 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.162458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.137557 Printed all double excitations greater than 0.145183 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= 0.316018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155109 4.220741 2 0.317455 8.638393 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= 0.317455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155099 4.220465 2 0.317418 8.637378 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.758651011478378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8482 % Double Excitation Contribution (+/-): 0.3738 % / 1.7780 % ||T1||/||T2|| : 6.7434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.952730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.040172 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.059789 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.046475 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.040586 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.036912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9009 % Double Excitation Contribution (+/-): 2.6144 % / 14.4847 % ||T1||/||T2|| : 2.2019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.847232 | | 2 1 | 1 5 | 61 | | 0.240653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.084702 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.145257 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.209880 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.235373 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.116860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.182100 Printed all double excitations greater than 0.082702 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156487 4.258229 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156481 4.258067 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 -112.919587749293001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9427 % Double Excitation Contribution (+/-): 0.3575 % / 1.6998 % ||T1||/||T2|| : 6.8999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.953764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.038508 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.057895 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.044470 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.038991 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.036000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197932 Printed all double excitations greater than 0.028686 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.429318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2085958448 5.6761816775 2 0.3597678663 9.7897816353 3 0.4256797502 11.5833352344 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.867472986396493 @@ 3 2 -112.716300964931420 @@ 3 3 -112.650389080947420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8702 % Double Excitation Contribution : 9.1298 % ||T1||/||T2|| : 3.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.936096 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.104635 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.138714 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.095092 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.072322 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.072366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.190652 Printed all double excitations greater than 0.060431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8119 % Double Excitation Contribution : 63.1881 % ||T1||/||T2|| : 0.7633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.133911 | | 3 1 | 1 4 | 46 | | -0.571425 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.559804 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.281525 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.354495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.121346 Printed all double excitations greater than 0.158982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3570 % Double Excitation Contribution : 23.6430 % ||T1||/||T2|| : 1.7971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.792553 | | 1 3 | 3 1 | 84 | | -0.352928 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.097990 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.169562 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.204695 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.257288 | | 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.141821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.174765 Printed all double excitations greater than 0.097248 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= 0.425680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208621 5.676880 2 0.359930 9.794194 3 0.425710 11.584166 Converged root to diff. -0.000031 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.650358535582626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8857 % Double Excitation Contribution : 9.1143 % ||T1||/||T2|| : 3.1578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.936174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.104493 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.138581 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.094903 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.072302 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.072353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.190668 Printed all double excitations greater than 0.060380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8701 % Double Excitation Contribution : 63.1299 % ||T1||/||T2|| : 0.7642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.134446 | | 3 1 | 1 4 | 46 | | -0.571779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.559412 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.281077 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.354458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.121441 Printed all double excitations greater than 0.158909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4482 % Double Excitation Contribution : 23.5518 % ||T1||/||T2|| : 1.8017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.793065 | | 1 3 | 3 1 | 84 | | -0.353107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.097908 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.169485 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.204077 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.256234 | | 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.141544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.174869 Printed all double excitations greater than 0.097060 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= 0.359930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209087 5.689558 2 0.362675 9.868899 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= 0.362675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209067 5.689006 2 0.362566 9.865926 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= 0.362566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209068 5.689030 2 0.362571 9.866061 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 -112.713497732571682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1307 % Double Excitation Contribution : 8.8693 % ||T1||/||T2|| : 3.2054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.937388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.102149 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.136264 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.092132 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.072044 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.072179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190925 Printed all double excitations greater than 0.059563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7592 % Double Excitation Contribution : 62.2408 % ||T1||/||T2|| : 0.7789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.143248 | | 3 1 | 1 4 | 46 | | -0.576874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.553442 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.272980 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.354447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.122897 Printed all double excitations greater than 0.157786 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210145 5.718339 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210138 5.718133 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.865931296288409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5944 % Double Excitation Contribution : 8.4056 % ||T1||/||T2|| : 3.3010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.939638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.097534 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.131596 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.086929 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.071469 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.071780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.191410 Printed all double excitations greater than 0.057985 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.379703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1545079174 4.2043743047 2 0.3156655221 8.5896958029 3 0.3675475835 10.0014785110 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.921560913765902 @@ 3 2 -112.760403309125934 @@ 3 3 -112.708521247663029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8047 % Double Excitation Contribution (+/-): 0.3814 % / 1.8140 % ||T1||/||T2|| : 6.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.952247 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.060673 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.047370 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.041265 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.040949 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.037289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.197792 Printed all double excitations greater than 0.029633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0223 % Double Excitation Contribution (+/-): 2.8715 % / 15.1063 % ||T1||/||T2|| : 2.1360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.840331 | | 3 1 | 1 5 | 61 | | 0.249572 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.086984 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.216716 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.152979 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.240280 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.117661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.181132 Printed all double excitations greater than 0.084800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9819 % Double Excitation Contribution (+/-): 7.9073 % / 45.1107 % ||T1||/||T2|| : 0.9414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.372585 | | 1 3 | 3 1 | 84 | | 0.194177 | | 3 1 | 1 4 | 46 | | -0.510094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.421176 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.240292 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.420089 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.162015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.137087 Printed all double excitations greater than 0.145627 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= 0.367548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154625 4.207566 2 0.316022 8.599401 3 0.368041 10.014902 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= 0.368041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154622 4.207486 2 0.316018 8.599296 3 0.368026 10.014500 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.708042731610661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8132 % Double Excitation Contribution (+/-): 0.3798 % / 1.8070 % ||T1||/||T2|| : 6.6880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.952340 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.060514 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.047187 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.041139 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.040798 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.037220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.197801 Printed all double excitations greater than 0.029576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1973 % Double Excitation Contribution (+/-): 2.8203 % / 14.9824 % ||T1||/||T2|| : 2.1488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.841718 | | 3 1 | 1 5 | 61 | | 0.247834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.086529 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.215290 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.151472 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.239362 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.117542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.181325 Printed all double excitations greater than 0.084386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.3045 % Double Excitation Contribution (+/-): 7.8855 % / 44.8099 % ||T1||/||T2|| : 0.9475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.380001 | | 1 3 | 3 1 | 84 | | 0.197832 | | 3 1 | 1 4 | 46 | | -0.506476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.418802 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.239971 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.419385 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.162458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.137557 Printed all double excitations greater than 0.145183 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= 0.316018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155109 4.220741 2 0.317455 8.638393 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= 0.317455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155099 4.220465 2 0.317418 8.637378 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.758651011478378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8482 % Double Excitation Contribution (+/-): 0.3738 % / 1.7780 % ||T1||/||T2|| : 6.7434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.952730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.059789 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.046475 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.040586 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.040172 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.036912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9009 % Double Excitation Contribution (+/-): 2.6144 % / 14.4847 % ||T1||/||T2|| : 2.2019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.847232 | | 3 1 | 1 5 | 61 | | 0.240653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.084702 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.209880 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.145257 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.235373 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.116860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.182100 Printed all double excitations greater than 0.082702 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156487 4.258229 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156481 4.258067 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 -112.919587749293001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9427 % Double Excitation Contribution (+/-): 0.3575 % / 1.6998 % ||T1||/||T2|| : 6.8999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.953764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.057895 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.044470 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.038991 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.038508 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.036000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197932 Printed all double excitations greater than 0.028686 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.544767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1853840859 5.0445575871 2 0.1876875795 5.1072388368 3 0.4477593254 12.1841510369 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.890684745323043 @@ 4 2 -112.888381251713241 @@ 4 3 -112.628309505800743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6334 % Double Excitation Contribution : 16.3666 % ||T1||/||T2|| : 2.2605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.635755 | | 3 2 | 1 1 | 31 | | -0.635755 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.170871 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.170871 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.170871 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.170871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.182903 Printed all double excitations greater than 0.080911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7152 % Double Excitation Contribution : 19.2848 % ||T1||/||T2|| : 2.0458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.624735 | | 3 2 | 1 1 | 31 | | 0.624735 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.178179 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.178179 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.191656 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.191656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.179683 Printed all double excitations greater than 0.087829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0208 % Double Excitation Contribution : 98.9792 % ||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 | 46 | | 0.039887 | | 3 2 | 1 1 | 31 | | 0.039887 | | 4 1 | 1 5 | 25 | | 0.078583 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.932462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.020206 Printed all double excitations greater than 0.198977 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= 0.447759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186021 5.061889 2 0.188689 5.134494 3 0.453013 12.327104 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= 0.453013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185986 5.060928 2 0.188637 5.133079 3 0.452744 12.319795 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= 0.452744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185989 5.061019 2 0.188641 5.133184 3 0.452758 12.320170 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.623310895884984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6852 % Double Excitation Contribution : 15.3148 % ||T1||/||T2|| : 2.3515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.639843 | | 3 2 | 1 1 | 31 | | -0.639843 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.163813 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.163813 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.163813 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.163813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.184049 Printed all double excitations greater than 0.078268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7155 % Double Excitation Contribution : 18.2845 % ||T1||/||T2|| : 2.1140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.628696 | | 3 2 | 1 1 | 31 | | 0.628696 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.172033 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.172033 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.185593 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.185593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.180793 Printed all double excitations greater than 0.085521 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0130 % Double Excitation Contribution : 98.9870 % ||T1||/||T2|| : 0.1012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.037582 | | 3 2 | 1 1 | 31 | | 0.037582 | | 4 1 | 1 5 | 25 | | 0.080373 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.932571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.020130 Printed all double excitations greater than 0.198984 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= 0.188641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187501 5.102163 2 0.190827 5.192680 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= 0.190827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187484 5.101700 2 0.190808 5.192145 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.885261024294962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6460 % Double Excitation Contribution : 13.3540 % ||T1||/||T2|| : 2.5472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.647398 | | 3 2 | 1 1 | 31 | | -0.647398 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.149955 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.149955 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.149955 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.149955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.186168 Printed all double excitations greater than 0.073086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6474 % Double Excitation Contribution : 16.3526 % ||T1||/||T2|| : 2.2617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.636279 | | 3 2 | 1 1 | 31 | | 0.636279 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.159744 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.159744 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.173366 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.173366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.182918 Printed all double excitations greater than 0.080877 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187508 5.102360 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.888560542679997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6610 % Double Excitation Contribution : 13.3390 % ||T1||/||T2|| : 2.5489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.647454 | | 3 2 | 1 1 | 31 | | -0.647454 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.149855 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.149855 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.149855 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.149855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.186184 Printed all double excitations greater than 0.073045 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.500255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1688337706 4.5942005991 2 0.1803247322 4.9068855713 3 0.4021966425 10.9443273659 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.907235060608187 @@ 4 2 -112.895744098965906 @@ 4 3 -112.673872188736354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1699 % Double Excitation Contribution (+/-): 0.2710 % / 3.5591 % ||T1||/||T2|| : 5.0109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.680924 | | 3 2 | 1 1 | 31 | | 0.680924 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.067171 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.067171 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.083670 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.083670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196133 Printed all double excitations greater than 0.039141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1163 % Double Excitation Contribution (+/-): 0.2793 % / 4.6044 % ||T1||/||T2|| : 4.4132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.678230 | | 3 2 | 1 1 | 31 | | 0.678230 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.073608 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.073608 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.096934 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.096934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195055 Printed all double excitations greater than 0.044198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9767 % Double Excitation Contribution (+/-): 6.9916 % / 92.0318 % ||T1||/||T2|| : 0.0993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.068890 | | 3 2 | 1 1 | 31 | | 0.068890 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.244191 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.888454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.019765 Printed all double excitations greater than 0.199021 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= 0.402197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168846 4.594525 2 0.180906 4.922701 3 0.407518 11.089130 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= 0.407518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168839 4.594350 2 0.180873 4.921791 3 0.407244 11.081678 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= 0.407244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168836 4.594273 2 0.180870 4.921727 3 0.407258 11.082064 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 -112.668810461500385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4526 % Double Excitation Contribution (+/-): 0.2705 % / 3.2769 % ||T1||/||T2|| : 5.2144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.682009 | | 3 2 | 1 1 | 31 | | 0.682009 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.063067 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.063067 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.079430 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.079430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196421 Printed all double excitations greater than 0.037669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4253 % Double Excitation Contribution (+/-): 0.2767 % / 4.2980 % ||T1||/||T2|| : 4.5672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.679426 | | 3 2 | 1 1 | 31 | | 0.679426 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.069683 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.069683 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.093024 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.093024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195372 Printed all double excitations greater than 0.042777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9284 % Double Excitation Contribution (+/-): 7.0621 % / 92.0096 % ||T1||/||T2|| : 0.0968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.067122 | | 3 2 | 1 1 | 31 | | 0.067122 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.245476 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.887940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.019270 Printed all double excitations greater than 0.199069 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= 0.180870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169094 4.601289 2 0.182081 4.954671 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= 0.182081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169103 4.601519 2 0.182088 4.954872 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 -112.893980622588160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8998 % Double Excitation Contribution (+/-): 0.2676 % / 2.8326 % ||T1||/||T2|| : 5.5907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.683719 | | 3 2 | 1 1 | 31 | | 0.683719 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.056263 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.056263 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.072273 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.072273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196875 Printed all double excitations greater than 0.035215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9314 % Double Excitation Contribution (+/-): 0.2709 % / 3.7977 % ||T1||/||T2|| : 4.8558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.681379 | | 3 2 | 1 1 | 31 | | 0.681379 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.063071 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.063071 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.086219 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.086219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040342 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169110 4.601728 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 -112.906958416353035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9162 % Double Excitation Contribution (+/-): 0.2673 % / 2.8165 % ||T1||/||T2|| : 5.6060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.683780 | | 3 2 | 1 1 | 31 | | 0.683780 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.055997 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.055997 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.072016 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.072016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.035122 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5996178723 Total MP2 energy: -113.0448474858 Total CC2 energy: -113.0902070188 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2220374 | 6.04195 | 48731.584 | 92.96 | | ^1A1 | 2 | 0.2720056 | 7.40165 | 59698.326 | 87.93 | | ^1A1 | 3 | 0.4901517 | 13.33770 | 107575.852 | 92.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1616863 | 4.39971 | 35486.039 | 98.11 | | ^3A1 | 2 | 0.1884534 | 5.12808 | 41360.735 | 97.76 | | ^3A1 | 3 | 0.3962747 | 10.78318 | 86972.243 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2232112 | 6.07388 | 48989.187 | 93.30 | | ^1B1 | 2 | 0.4330549 | 11.78402 | 95044.570 | 88.70 | | ^1B1 | 3 | 0.4611455 | 12.54841 | 101209.743 | 92.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1735339 | 4.72210 | 38086.287 | 98.52 | | ^3B1 | 2 | 0.3496840 | 9.51539 | 76746.776 | 96.91 | | ^3B1 | 3 | 0.4215981 | 11.47227 | 92530.079 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2232112 | 6.07388 | 48989.187 | 93.30 | | ^1B2 | 2 | 0.4330549 | 11.78402 | 95044.570 | 88.70 | | ^1B2 | 3 | 0.4611455 | 12.54841 | 101209.743 | 92.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1735339 | 4.72210 | 38086.287 | 98.52 | | ^3B2 | 2 | 0.3496840 | 9.51539 | 76746.776 | 96.91 | | ^3B2 | 3 | 0.4215981 | 11.47227 | 92530.079 | 98.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2108717 | 5.73811 | 46280.997 | 91.54 | | ^1A2 | 2 | 0.2220390 | 6.04199 | 48731.937 | 90.00 | | ^1A2 | 3 | 0.6114973 | 16.63969 | 134208.133 | 87.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1884515 | 5.12803 | 41360.323 | 97.76 | | ^3A2 | 2 | 0.2088839 | 5.68402 | 45844.716 | 97.24 | | ^3A2 | 3 | 0.6127641 | 16.67416 | 134486.164 | 96.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8681695836 2 ^1A1 -112.8182014305 3 ^1A1 -112.6000553686 1 ^3A1 -112.9285207251 2 ^3A1 -112.9017536405 3 ^3A1 -112.6939323181 1 ^1B1 -112.8669958589 2 ^1B1 -112.6571520913 3 ^1B1 -112.6290614964 1 ^3B1 -112.9166731238 2 ^3B1 -112.7405229734 3 ^3B1 -112.6686089539 1 ^1B2 -112.8669958589 2 ^1B2 -112.6571520913 3 ^1B2 -112.6290614964 1 ^3B2 -112.9166731238 2 ^3B2 -112.7405229734 3 ^3B2 -112.6686089539 1 ^1A2 -112.8793352768 2 ^1A2 -112.8681679741 3 ^1A2 -112.4787097671 1 ^3A2 -112.9017555191 2 ^3A2 -112.8813231211 3 ^3A2 -112.4774429620 Total SCF energy: -112.5996178723 Total RSTAR energy: -113.0902070188 Total CCSD energy: -113.0285547419 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1766485 | 4.80685 | 38769.865 | 92.04 | | ^1A1 | 2 | 0.2981907 | 8.11418 | 65445.286 | 91.50 | | ^1A1 | 3 | 0.5111967 | 13.91037 | 112194.701 | 88.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1232616 | 3.35412 | 27052.799 | 98.47 | | ^3A1 | 2 | 0.1510880 | 4.11131 | 33159.991 | 98.04 | | ^3A1 | 3 | 0.3822113 | 10.40050 | 83885.675 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2052413 | 5.58490 | 45045.247 | 93.95 | | ^1B1 | 2 | 0.4009916 | 10.91154 | 88007.489 | 77.81 | | ^1B1 | 3 | 0.4293180 | 11.68234 | 94224.419 | 80.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1518326 | 4.13158 | 33323.405 | 98.63 | | ^3B1 | 2 | 0.3346772 | 9.10703 | 73453.161 | 95.98 | | ^3B1 | 3 | 0.3797031 | 10.33225 | 83335.199 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2052413 | 5.58490 | 45045.247 | 93.95 | | ^1B2 | 2 | 0.4009916 | 10.91154 | 88007.489 | 77.81 | | ^1B2 | 3 | 0.4293180 | 11.68234 | 94224.419 | 80.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1518326 | 4.13158 | 33323.405 | 98.63 | | ^3B2 | 2 | 0.3346772 | 9.10703 | 73453.161 | 95.98 | | ^3B2 | 3 | 0.3797031 | 10.33225 | 83335.199 | 97.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1732887 | 4.71543 | 38032.475 | 91.47 | | ^1A2 | 2 | 0.1766489 | 4.80686 | 38769.960 | 88.55 | | ^1A2 | 3 | 0.5447672 | 14.82387 | 119562.575 | 1.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1510882 | 4.11132 | 33160.033 | 98.04 | | ^3A2 | 2 | 0.1669245 | 4.54225 | 36635.696 | 97.29 | | ^3A2 | 3 | 0.5002549 | 13.61263 | 109793.268 | 0.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8519062389 2 ^1A1 -112.7303640760 3 ^1A1 -112.5173580639 1 ^3A1 -112.9052931191 2 ^3A1 -112.8774667063 3 ^3A1 -112.6463434804 1 ^1B1 -112.8233134909 2 ^1B1 -112.6275631126 3 ^1B1 -112.5992366957 1 ^3B1 -112.8767221349 2 ^3B1 -112.6938775117 3 ^3B1 -112.6488516330 1 ^1B2 -112.8233134909 2 ^1B2 -112.6275631126 3 ^1B2 -112.5992366957 1 ^3B2 -112.8767221349 2 ^3B2 -112.6938775117 3 ^3B2 -112.6488516330 1 ^1A2 -112.8552660329 2 ^1A2 -112.8519058065 3 ^1A2 -112.4837875630 1 ^3A2 -112.8774665137 2 ^3A2 -112.8616302270 3 ^3A2 -112.5282997983 Total SCF energy: -112.5996178723 Total RSTAR energy: -113.0285547419 Total CC3 energy: -113.0760688312 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1908166 | 5.19238 | 41879.400 | 88.79 | | ^1A1 | 2 | 0.2980339 | 8.10991 | 65410.869 | 81.20 | | ^1A1 | 3 | 0.4604537 | 12.52958 | 101057.904 | 30.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1436633 | 3.90928 | 31530.446 | 97.69 | | ^3A1 | 2 | 0.1691142 | 4.60183 | 37116.282 | 96.92 | | ^3A1 | 3 | 0.3758172 | 10.22650 | 82482.331 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2101375 | 5.71813 | 46119.858 | 91.59 | | ^1B1 | 2 | 0.3625711 | 9.86606 | 79575.157 | 37.76 | | ^1B1 | 3 | 0.4257103 | 11.58417 | 93432.609 | 76.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1564811 | 4.25807 | 34343.627 | 97.94 | | ^3B1 | 2 | 0.3174178 | 8.63738 | 69665.158 | 82.90 | | ^3B1 | 3 | 0.3680261 | 10.01450 | 80772.392 | 47.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2101375 | 5.71813 | 46119.858 | 91.59 | | ^1B2 | 2 | 0.3625711 | 9.86606 | 79575.157 | 37.76 | | ^1B2 | 3 | 0.4257103 | 11.58417 | 93432.609 | 76.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1564811 | 4.25807 | 34343.627 | 97.94 | | ^3B2 | 2 | 0.3174178 | 8.63738 | 69665.158 | 82.90 | | ^3B2 | 3 | 0.3680261 | 10.01450 | 80772.392 | 47.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1875083 | 5.10236 | 41153.312 | 86.66 | | ^1A2 | 2 | 0.1908078 | 5.19214 | 41877.473 | 83.65 | | ^1A2 | 3 | 0.4527579 | 12.32017 | 99368.880 | 1.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1691104 | 4.60173 | 37115.446 | 96.92 | | ^3A2 | 2 | 0.1820882 | 4.95487 | 39963.742 | 95.93 | | ^3A2 | 3 | 0.4072584 | 11.08206 | 89382.880 | 0.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8852522427 2 ^1A1 -112.7780349789 3 ^1A1 -112.6156151376 1 ^3A1 -112.9324055479 2 ^3A1 -112.9069546065 3 ^3A1 -112.7002516766 1 ^1B1 -112.8659312963 2 ^1B1 -112.7134977326 3 ^1B1 -112.6503585356 1 ^3B1 -112.9195877493 2 ^3B1 -112.7586510115 3 ^3B1 -112.7080427316 1 ^1B2 -112.8659312963 2 ^1B2 -112.7134977326 3 ^1B2 -112.6503585356 1 ^3B2 -112.9195877493 2 ^3B2 -112.7586510115 3 ^3B2 -112.7080427316 1 ^1A2 -112.8885605427 2 ^1A2 -112.8852610243 3 ^1A2 -112.6233108959 1 ^3A2 -112.9069584164 2 ^3A2 -112.8939806226 3 ^3A2 -112.6688104615 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 40600.673 4079.726 Date and time (Linux) : Wed Oct 9 15:51:24 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 hours 16 minutes 42 seconds Total wall time used in DALTON: 1 hour 8 minutes 0 seconds Date and time (Linux) : Wed Oct 9 15:51:24 2019 Host name : nazare062.cluster