************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:41:42 2019 Host name : nazare065.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 1.800 ******************************************************************* *********** 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 0.77156869 Isotope 1 6 : 0.00000000 0.00000000 -1.02843131 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 -1.0284313062 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7715686938 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.220586 0.000000 1.000000 0.000000 IC 6.220586 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 81242.99 MHz ( 2.709974 cm-1) @ Nuclear repulsion energy : 26.666666666667 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 0.00196171 0.00498618 0.01663210 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.62 seconds Total CPU time used in HERMIT: 0.66 seconds Total wall time used in HERMIT: 0.19 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 -20.690547 -11.364354 -1.650955 -0.788165 -0.419139 -0.091740 Huckel EWMO eigenvalues for symmetry : 2 -0.756430 -0.266670 Huckel EWMO eigenvalues for symmetry : 3 -0.756430 -0.266670 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:41:42 2019 Host name : nazare065.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 0.20 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.240848414 3.17D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.999704 @ MULPOP C 0.24; O -0.24; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.666914161 8.23D-01 -4.26D-01 5 1 1 0 Virial theorem: -V/T = 1.979407 @ MULPOP C -0.05; O 0.05; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.690092999 1.83D-01 -2.32D-02 5 1 1 0 Virial theorem: -V/T = 1.989211 @ MULPOP C -0.17; O 0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.692240694 8.61D-02 -2.15D-03 5 1 1 0 Virial theorem: -V/T = 1.987839 @ MULPOP C -0.15; O 0.15; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.692588354 1.66D-02 -3.48D-04 5 1 1 0 Virial theorem: -V/T = 1.988564 @ MULPOP C -0.18; O 0.18; ----------------------------------------------------------------------------- @ 6 -112.692608465 1.97D-03 -2.01D-05 5 1 1 0 Virial theorem: -V/T = 1.988483 @ MULPOP C -0.18; O 0.18; ----------------------------------------------------------------------------- @ 7 -112.692608846 1.79D-04 -3.82D-07 5 1 1 0 Virial theorem: -V/T = 1.988495 @ MULPOP C -0.18; O 0.18; ----------------------------------------------------------------------------- @ 8 -112.692608850 2.88D-05 -3.62D-09 5 1 1 0 Virial theorem: -V/T = 1.988495 @ MULPOP C -0.18; O 0.18; ----------------------------------------------------------------------------- @ 9 -112.692608850 4.90D-06 -9.98D-11 5 1 1 0 Virial theorem: -V/T = 1.988495 @ MULPOP C -0.18; O 0.18; ----------------------------------------------------------------------------- @ 10 -112.692608850 9.07D-07 -1.96D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.692608849986 9.07D-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 -20.65214594 -11.28199361 -1.64647097 -0.81895206 -0.52808575 0.26492399 0.34180062 0.65253508 0.82213690 0.95788929 1.10205685 1.25865010 1.81862329 1.82103783 2.34053332 2.78557023 3.06072195 3.23140390 3.30250370 3.52521049 3.94713056 5.50293703 5.87001694 6.23662177 6.76439893 2 B1 -0.72867579 0.19958253 0.44082871 0.78114300 1.13371771 1.85284690 2.27237826 2.92954033 3.31739544 3.47085965 3.89687507 4.48623759 5.54768375 6.92632241 7.40863710 7.83743772 3 B2 -0.72867579 0.19958253 0.44082871 0.78114300 1.13371771 1.85284690 2.27237826 2.92954033 3.31739544 3.47085965 3.89687507 4.48623759 5.54768375 6.92632241 7.40863710 7.83743772 4 A2 0.82213690 1.81862329 3.23140390 3.30250370 6.23662177 6.76439893 E(LUMO) : 0.19958253 au (symmetry 3) - E(HOMO) : -0.52808575 au (symmetry 1) ------------------------------------------ gap : 0.72766829 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.372 0.075 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.692608849986 @ Nuclear repulsion: 26.666666666667 @ Electronic energy: -139.359275516653 @ Final gradient norm: 0.000000907133 Date and time (Linux) : Wed Oct 9 14:41:42 2019 Host name : nazare065.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 0.0005 0.9981 -0.0455 -0.0149 0.0106 0.1228 -0.0016 2 C :s 0.0015 0.0012 0.4556 0.4218 0.6564 0.2900 0.3286 3 C :s 0.0005 0.0066 -0.0086 0.0006 -0.0147 -0.3313 0.7726 4 C :s 0.0010 -0.0046 -0.1380 -0.1684 0.2591 3.6309 -2.5022 5 C :pz 0.0013 0.0150 0.4694 0.3192 -0.7247 0.1151 -0.2780 6 C :pz -0.0006 -0.0084 -0.1128 -0.0732 0.1010 0.3839 -0.3582 7 C :pz 0.0003 -0.0047 -0.1483 -0.1301 0.1308 1.7097 1.4812 8 C :dxx -0.0000 -0.0005 -0.0098 -0.0059 0.0069 -0.0419 0.1058 9 C :dyy -0.0000 -0.0005 -0.0098 -0.0059 0.0069 -0.0419 0.1058 10 C :dzz -0.0003 0.0020 0.0226 0.0140 -0.0127 -0.0356 0.0644 11 C :dxx 0.0001 0.0012 -0.0126 -0.0026 0.0029 -0.3073 0.6129 12 C :dyy 0.0001 0.0012 -0.0126 -0.0026 0.0029 -0.3073 0.6129 13 C :dzz -0.0002 0.0018 0.0125 0.0070 -0.0128 -0.1345 0.7029 14 C :fxxz 0.0002 0.0003 -0.0005 -0.0010 -0.0012 -0.0117 0.0238 15 C :fyyz 0.0002 0.0003 -0.0005 -0.0010 -0.0012 -0.0117 0.0238 16 C :fzzz -0.0001 0.0008 0.0063 0.0035 -0.0040 0.0076 0.0278 17 O :s 0.9953 -0.0037 -0.0350 -0.0178 0.0079 -0.0257 0.0258 18 O :s -0.0136 -0.0052 0.7435 -0.5021 -0.1142 -0.3511 -0.0108 19 O :s 0.0071 0.0005 -0.0127 -0.0096 0.0032 0.2127 0.0738 20 O :s -0.0036 0.0007 -0.1508 -0.1200 -0.0383 -3.5045 -1.4957 21 O :pz -0.0056 -0.0048 -0.3541 -0.8562 0.2605 -0.0875 0.1160 22 O :pz 0.0045 0.0064 0.1154 0.1008 -0.0514 0.0875 -0.1777 23 O :pz 0.0027 0.0021 0.1146 0.1045 -0.0236 0.5045 0.2394 24 O :dxx 0.0009 0.0002 -0.0017 -0.0038 0.0015 0.0224 0.0069 25 O :dyy 0.0009 0.0002 -0.0017 -0.0038 0.0015 0.0224 0.0069 26 O :dzz 0.0016 0.0008 0.0101 0.0075 -0.0043 0.0192 -0.0002 27 O :dxx 0.0026 0.0001 -0.0101 -0.0143 0.0083 0.1880 0.0502 28 O :dyy 0.0026 0.0001 -0.0101 -0.0143 0.0083 0.1880 0.0502 29 O :dzz 0.0022 -0.0011 -0.0019 -0.0040 0.0021 0.1374 0.1093 Orbital 8 9 10 11 12 13 14 1 C :s -0.3119 0.0000 0.1413 0.2900 -0.3814 -0.0000 0.0175 2 C :s -1.2781 0.0000 0.5171 1.1542 -2.3482 -0.0000 -0.3708 3 C :s -0.6836 -0.0000 -0.5340 0.7697 1.9905 0.0000 0.9030 4 C :s 1.4336 0.0000 2.4410 1.8399 -2.1842 0.0000 0.0789 5 C :pz -0.0637 0.0000 -0.0584 0.2285 0.3463 -0.0000 -1.7526 6 C :pz -0.8473 -0.0000 -0.7065 0.8689 1.1569 0.0000 2.2355 7 C :pz 0.3300 -0.0000 1.5815 1.6187 0.5772 -0.0000 0.3126 8 C :dxx -0.0458 0.0147 -0.0682 0.0497 0.2382 -0.0213 -0.0017 9 C :dyy -0.0458 -0.0147 -0.0682 0.0497 0.2382 0.0213 -0.0017 10 C :dzz -0.0624 -0.0000 -0.0417 0.1633 0.2638 0.0000 0.2975 11 C :dxx -0.4289 -0.4919 -0.6995 0.6549 1.4180 0.2654 0.6340 12 C :dyy -0.4289 0.4919 -0.6995 0.6549 1.4180 -0.2654 0.6340 13 C :dzz -0.4632 -0.0000 0.4506 0.3270 2.0374 -0.0000 -0.3356 14 C :fxxz 0.0343 -0.0152 0.0455 -0.0763 -0.0183 -0.0381 -0.1974 15 C :fyyz 0.0343 0.0152 0.0455 -0.0763 -0.0183 0.0381 -0.1974 16 C :fzzz 0.0641 0.0000 0.1214 -0.0258 0.0045 -0.0000 -0.1918 17 O :s -0.0533 -0.0000 -0.0696 0.2006 -0.0781 0.0000 0.1806 18 O :s -0.0052 -0.0000 0.1073 0.9736 -0.2289 0.0000 0.9457 19 O :s 0.2010 0.0000 0.1321 1.3177 -0.1117 -0.0000 0.6937 20 O :s 0.6451 0.0000 -2.9489 -11.1445 -3.0245 0.0000 -3.7876 21 O :pz 0.1914 0.0000 -0.2882 0.3287 -0.1556 -0.0000 -0.3828 22 O :pz 0.7808 -0.0000 0.3074 -0.3038 0.3401 -0.0000 -0.7304 23 O :pz -2.4138 -0.0000 -0.3750 2.3829 1.2601 -0.0000 2.0071 24 O :dxx 0.0320 -0.0079 0.0201 0.1084 0.0002 0.0054 0.0650 25 O :dyy 0.0320 0.0079 0.0201 0.1084 0.0002 -0.0054 0.0650 26 O :dzz 0.0104 -0.0000 0.0156 0.1010 -0.0237 -0.0000 0.0151 27 O :dxx 0.1505 -0.0330 0.1256 1.0073 -0.0768 -0.5249 0.7040 28 O :dyy 0.1505 0.0330 0.1256 1.0073 -0.0768 0.5249 0.7040 29 O :dzz 0.2386 -0.0000 0.1829 1.0593 -0.1624 -0.0000 -0.0678 30 O :fxxz -0.0450 -0.0020 0.0062 0.0188 -0.0219 0.0021 0.0170 31 O :fyyz -0.0450 0.0020 0.0062 0.0188 -0.0219 -0.0021 0.0170 32 O :fzzz -0.0681 -0.0000 -0.0233 0.0484 -0.0089 -0.0000 0.1011 Orbital 15 1 C :s -0.5915 2 C :s -2.5184 3 C :s -2.1557 4 C :s 0.8100 5 C :pz 0.9490 6 C :pz -5.7325 7 C :pz -0.9329 8 C :dxx -0.2380 9 C :dyy -0.2380 10 C :dzz -0.2005 11 C :dxx -0.6809 12 C :dyy -0.6809 13 C :dzz -1.7104 14 C :fxxz 0.1335 15 C :fyyz 0.1335 16 C :fzzz 0.2340 17 O :s 0.0351 18 O :s 0.0395 19 O :s 0.3177 20 O :s 6.3149 21 O :pz -1.3097 22 O :pz 0.5804 23 O :pz -2.5630 24 O :dxx 0.0247 25 O :dyy 0.0247 26 O :dzz 0.0433 27 O :dxx 0.0986 28 O :dyy 0.0986 29 O :dzz 0.9185 30 O :fxxz -0.0626 31 O :fyyz -0.0626 32 O :fzzz -0.1580 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.5248 -0.5559 0.2920 0.3202 -0.2933 -4.2796 1.5690 2 C :px -0.0680 0.2870 1.6806 -0.3100 -0.2693 7.3021 -0.6531 3 C :px -0.1196 -0.9546 -1.0691 -1.3118 -0.3925 0.7305 0.1750 4 C :dxz 0.0378 0.0212 0.0284 -0.0581 -0.0322 0.0679 -0.0227 5 C :dxz 0.0390 -0.0458 0.0076 -0.7124 -1.6664 0.6612 1.3375 6 C :fxxx -0.0003 -0.0262 -0.1104 0.0170 0.0001 -0.4890 0.1042 7 C :fxyy -0.0003 -0.0262 -0.1104 0.0170 0.0001 -0.4890 0.1042 8 C :fxzz 0.0092 -0.0299 -0.0993 -0.0819 -0.1159 -0.3768 0.3304 9 O :px 0.8047 0.5111 -0.1383 -0.3609 0.0578 -0.0371 -0.3431 10 O :px -0.0234 -0.1081 0.0835 -0.8604 1.2958 -0.3936 -0.0496 11 O :px -0.0580 0.5052 -0.3954 2.3789 0.7643 -0.6770 -1.4153 12 O :dxz -0.0169 0.0070 -0.0219 0.0242 0.0264 0.0035 0.0041 13 O :dxz -0.0299 -0.0169 -0.0028 -0.2519 -0.2139 0.5434 1.6650 14 O :fxxx 0.0008 0.0100 -0.0083 0.0640 -0.0722 0.0189 -0.0274 15 O :fxyy 0.0008 0.0100 -0.0083 0.0640 -0.0722 0.0189 -0.0274 16 O :fxzz 0.0065 0.0112 -0.0143 0.0897 -0.0466 -0.0694 -0.0746 Orbital 8 9 10 11 1 C :px -0.0000 0.0791 0.0169 -1.0950 2 C :px 0.0000 -0.2917 -1.2987 6.7511 3 C :px 0.0000 0.2453 -0.2029 -0.4408 4 C :dxz 0.0000 -0.6708 -0.3145 -0.0631 5 C :dxz -0.0000 1.0837 -0.1658 0.2643 6 C :fxxx -0.2021 -0.0075 0.2996 -0.9447 7 C :fxyy 0.6063 -0.0075 0.2996 -0.9447 8 C :fxzz -0.0000 0.7246 -0.3194 -0.8658 9 O :px 0.0000 1.1797 3.2816 1.4091 10 O :px 0.0000 -2.4900 -4.5855 -2.1997 11 O :px -0.0000 -0.6548 -0.1059 -0.3657 12 O :dxz 0.0000 0.0552 0.0238 0.0127 13 O :dxz -0.0000 0.1865 -0.2899 0.0177 14 O :fxxx -0.0108 0.1370 0.3369 0.1419 15 O :fxyy 0.0325 0.1370 0.3369 0.1419 16 O :fxzz 0.0000 0.0239 0.4596 0.1326 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.5248 -0.5559 0.2920 0.3202 -0.2933 -4.2796 1.5690 2 C :py -0.0680 0.2870 1.6806 -0.3100 -0.2693 7.3021 -0.6531 3 C :py -0.1196 -0.9546 -1.0691 -1.3118 -0.3925 0.7305 0.1750 4 C :dyz 0.0378 0.0212 0.0284 -0.0581 -0.0322 0.0679 -0.0227 5 C :dyz 0.0390 -0.0458 0.0076 -0.7124 -1.6664 0.6612 1.3375 6 C :fxxy -0.0003 -0.0262 -0.1104 0.0170 0.0001 -0.4890 0.1042 7 C :fyyy -0.0003 -0.0262 -0.1104 0.0170 0.0001 -0.4890 0.1042 8 C :fyzz 0.0092 -0.0299 -0.0993 -0.0819 -0.1159 -0.3768 0.3304 9 O :py 0.8047 0.5111 -0.1383 -0.3609 0.0578 -0.0371 -0.3431 10 O :py -0.0234 -0.1081 0.0835 -0.8604 1.2958 -0.3936 -0.0496 11 O :py -0.0580 0.5052 -0.3954 2.3789 0.7643 -0.6770 -1.4153 12 O :dyz -0.0169 0.0070 -0.0219 0.0242 0.0264 0.0035 0.0041 13 O :dyz -0.0299 -0.0169 -0.0028 -0.2519 -0.2139 0.5434 1.6650 14 O :fxxy 0.0008 0.0100 -0.0083 0.0640 -0.0722 0.0189 -0.0274 15 O :fyyy 0.0008 0.0100 -0.0083 0.0640 -0.0722 0.0189 -0.0274 16 O :fyzz 0.0065 0.0112 -0.0143 0.0897 -0.0466 -0.0694 -0.0746 Orbital 8 9 10 11 1 C :py -0.0000 0.0791 0.0169 -1.0950 2 C :py -0.0000 -0.2917 -1.2987 6.7511 3 C :py 0.0000 0.2453 -0.2029 -0.4408 4 C :dyz -0.0000 -0.6708 -0.3145 -0.0631 5 C :dyz -0.0000 1.0837 -0.1658 0.2643 6 C :fxxy 0.6063 -0.0075 0.2996 -0.9447 7 C :fyyy -0.2021 -0.0075 0.2996 -0.9447 8 C :fyzz -0.0000 0.7246 -0.3194 -0.8658 9 O :py 0.0000 1.1797 3.2816 1.4091 10 O :py 0.0000 -2.4900 -4.5855 -2.1997 11 O :py -0.0000 -0.6548 -0.1059 -0.3657 12 O :dyz 0.0000 0.0552 0.0238 0.0127 13 O :dyz -0.0000 0.1865 -0.2899 0.0177 14 O :fxxy 0.0325 0.1370 0.3369 0.1419 15 O :fyyy -0.0108 0.1370 0.3369 0.1419 16 O :fyzz 0.0000 0.0239 0.4596 0.1326 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0293 0.0426 -1.1193 0.2683 0.3764 0.1026 2 C :dxy 0.9839 -0.5307 0.4970 -0.3967 0.0553 0.2169 3 C :fxyz 0.0303 0.0761 -0.2331 -1.1266 0.5599 0.2715 4 O :dxy 0.0157 -0.0107 -0.0343 -0.0185 -0.3909 1.1129 5 O :dxy 0.0659 1.0499 0.2249 0.6881 -0.1711 -0.8032 6 O :fxyz 0.0040 -0.0041 0.0964 -0.0137 1.0769 0.4449 Total CPU time used in SIRIUS : 0.42 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 14:41:42 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* 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 : -113.0559603827534403 Iter. 1: Coupled cluster CC2 energy : -113.0558167033669292 Iter. 2: Coupled cluster CC2 energy : -113.0591174055015244 Iter. 3: Coupled cluster CC2 energy : -113.0597482575383879 Iter. 4: Coupled cluster CC2 energy : -113.0596450003586426 Iter. 5: Coupled cluster CC2 energy : -113.0596386718424924 Iter. 6: Coupled cluster CC2 energy : -113.0596419026144588 Iter. 7: Coupled cluster CC2 energy : -113.0596419131997976 Iter. 8: Coupled cluster CC2 energy : -113.0596418266723617 Iter. 9: Coupled cluster CC2 energy : -113.0596418298260630 CC2 energy converged to within 0.10D-07 is -113.059641829826 Final 2-norm of the CC vector function: 6.01191883D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6926088500 Total MP2 energy: -113.0559603828 Total CC2 energy: -113.0596418298 +--------------------------------------------+ ! 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.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5055643108 13.7571047033 2 0.5412381806 14.7278400819 3 0.5815204547 15.8239765194 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.554077519052314 @@ 1 2 -112.518403649209446 @@ 1 3 -112.478121375103115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3467 % Double Excitation Contribution : 3.6533 % ||T1||/||T2|| : 5.1354 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 | | 0.963376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.061472 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.067572 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.047469 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.064476 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.047469 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.064476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2837 % Double Excitation Contribution : 2.7163 % ||T1||/||T2|| : 5.9846 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 | | -0.656365 | | 2 2 | 2 1 | 137 | | 0.216129 | | 3 3 | 1 1 | 151 | | 0.656366 | | 3 3 | 2 1 | 152 | | -0.216132 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.046393 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.046392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4461 % Double Excitation Contribution : 2.5539 % ||T1||/||T2|| : 6.1770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.946927 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.078945 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.041566 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.041566 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.036280 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.036281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.197430 Printed all double excitations greater than 0.031962 -------------------------- 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.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4667146607 12.6999519495 2 0.4752392997 12.9319191766 3 0.5010548651 13.6343964442 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.592927169095958 @@ 1 2 -112.584402530096511 @@ 1 3 -112.558586964736179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2939 % Double Excitation Contribution (+/-): 0.2864 % / 0.4197 % ||T1||/||T2|| : 11.8585 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 | | 0.625953 | | 2 2 | 2 1 | 137 | | -0.252447 | | 3 3 | 1 1 | 151 | | 0.625945 | | 3 3 | 2 1 | 152 | | -0.252442 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.028910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0786 % Double Excitation Contribution (+/-): 0.2609 % / 0.6605 % ||T1||/||T2|| : 10.3697 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 | | 0.946150 | | 1 1 | 2 5 | 110 | | -0.246044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.027349 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.021709 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.020434 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (+) 9425 | 0.019587 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028666 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.020434 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (+) 11585 | 0.019587 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2090 % Double Excitation Contribution (+/-): 0.1915 % / 0.5996 % ||T1||/||T2|| : 11.1991 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 | | -0.649319 | | 2 2 | 2 1 | 137 | | 0.238156 | | 3 3 | 1 1 | 151 | | 0.649310 | | 3 3 | 2 1 | 152 | | -0.238146 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.035413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017788 ******************************************************************************* -------------------------- 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. 62 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3901689797 10.6170380139 2 0.5897244410 16.0472183426 3 0.6106987126 16.6179573058 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.669472850107567 @@ 2 2 -112.469917388804674 @@ 2 3 -112.448943117199846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5931 % Double Excitation Contribution : 3.4069 % ||T1||/||T2|| : 5.3247 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 | | 0.939632 | | 2 1 | 2 5 | 62 | | -0.208705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.047609 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.042949 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.041460 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.046947 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.056251 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.037835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196564 Printed all double excitations greater than 0.036915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8868 % Double Excitation Contribution : 5.1132 % ||T1||/||T2|| : 4.3078 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 | | 0.842912 | | 2 1 | 2 4 | 47 | | -0.244396 | | 2 1 | 1 5 | 61 | | 0.213246 | | 2 1 | 2 5 | 62 | | 0.336975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.089813 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.075260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194820 Printed all double excitations greater than 0.045225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7807 % Double Excitation Contribution : 3.2193 % ||T1||/||T2|| : 5.4829 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 | | -0.365604 | | 2 1 | 2 5 | 62 | | 0.892331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.046230 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.038444 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.038786 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.067727 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.039828 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.037831 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.039123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035885 ******************************************************************************* -------------------------- 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. 62 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2968036237 8.0764374402 2 0.5439303564 14.8010979113 3 0.5824247776 15.8485843958 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.762838206098166 @@ 2 2 -112.515711473432930 @@ 2 3 -112.477217052257188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4056 % Double Excitation Contribution (+/-): 0.1473 % / 0.4471 % ||T1||/||T2|| : 12.9317 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 | | 0.924029 | | 2 1 | 2 5 | 62 | | -0.342888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.015823 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018283 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.019637 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.015786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4783 % Double Excitation Contribution (+/-): 0.4523 % / 1.0694 % ||T1||/||T2|| : 8.0446 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 | | 0.919857 | | 2 1 | 2 4 | 47 | | -0.323544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.035096 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.033355 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.041222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2247 % Double Excitation Contribution (+/-): 0.1909 % / 0.5845 % ||T1||/||T2|| : 11.3126 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 | | 0.342666 | | 2 1 | 2 5 | 62 | | 0.918496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.021511 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.023476 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (+) 10037 | 0.020213 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.025565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017611 ******************************************************************************* -------------------------- 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. 62 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3901689797 10.6170380139 2 0.5897244410 16.0472183426 3 0.6106987126 16.6179573058 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.669472850107567 @@ 3 2 -112.469917388804674 @@ 3 3 -112.448943117199832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5931 % Double Excitation Contribution : 3.4069 % ||T1||/||T2|| : 5.3247 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 | | 0.939632 | | 3 1 | 2 5 | 62 | | -0.208705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.047609 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.042949 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.056251 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.037835 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.046947 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.041460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196564 Printed all double excitations greater than 0.036915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8868 % Double Excitation Contribution : 5.1132 % ||T1||/||T2|| : 4.3078 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 | | 0.842912 | | 3 1 | 2 4 | 47 | | -0.244396 | | 3 1 | 1 5 | 61 | | 0.213246 | | 3 1 | 2 5 | 62 | | 0.336975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.075260 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.089813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194820 Printed all double excitations greater than 0.045225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7807 % Double Excitation Contribution : 3.2193 % ||T1||/||T2|| : 5.4829 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 | | -0.365604 | | 3 1 | 2 5 | 62 | | 0.892331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.038444 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.046230 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.038786 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.067727 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.039828 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.037831 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.039123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035885 ******************************************************************************* -------------------------- 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. 62 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2968036237 8.0764374402 2 0.5439303564 14.8010979113 3 0.5824247776 15.8485843958 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.762838206098166 @@ 3 2 -112.515711473432916 @@ 3 3 -112.477217052257174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4056 % Double Excitation Contribution (+/-): 0.1473 % / 0.4471 % ||T1||/||T2|| : 12.9317 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 | | 0.924029 | | 3 1 | 2 5 | 62 | | -0.342888 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.015823 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018283 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.019637 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.015786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4783 % Double Excitation Contribution (+/-): 0.4523 % / 1.0694 % ||T1||/||T2|| : 8.0446 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 | | 0.919857 | | 3 1 | 2 4 | 47 | | -0.323544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.041222 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.035096 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.033355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2247 % Double Excitation Contribution (+/-): 0.1909 % / 0.5845 % ||T1||/||T2|| : 11.3126 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 | | 0.342666 | | 3 1 | 2 5 | 62 | | 0.918496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (+) 10052 | 0.020213 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.025565 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.021511 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.023476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017611 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5307695564 14.4429743257 2 0.5412384099 14.7278463215 3 0.7962373807 21.6667212875 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.528872273442843 @@ 4 2 -112.518403419905937 @@ 4 3 -112.263404449164540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1565 % Double Excitation Contribution : 2.8435 % ||T1||/||T2|| : 5.8453 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 | | -0.651223 | | 2 3 | 2 1 | 47 | | 0.224356 | | 3 2 | 1 1 | 31 | | 0.651252 | | 3 2 | 2 1 | 32 | | -0.224365 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.041056 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.041056 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.041056 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.041056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197136 Printed all double excitations greater than 0.033725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6896 % Double Excitation Contribution : 3.3104 % ||T1||/||T2|| : 5.4044 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 | | 0.654367 | | 2 3 | 2 1 | 47 | | -0.215475 | | 3 2 | 1 1 | 31 | | 0.654351 | | 3 2 | 2 1 | 32 | | -0.215468 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.043766 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.043769 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.048741 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.048739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196662 Printed all double excitations greater than 0.036389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7618 % Double Excitation Contribution : 4.2382 % ||T1||/||T2|| : 4.7534 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 | | 0.210874 | | 2 3 | 2 1 | 47 | | 0.656604 | | 3 2 | 1 1 | 31 | | 0.210891 | | 3 2 | 2 1 | 32 | | 0.656655 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.054481 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.054483 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.051043 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.051041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195716 Printed all double excitations greater than 0.041174 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5010552942 13.6344081210 2 0.5299459431 14.4205626677 3 0.7882291138 21.4488052620 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.558586535621984 @@ 4 2 -112.529695886743440 @@ 4 3 -112.271412715994089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2090 % Double Excitation Contribution (+/-): 0.1914 % / 0.5996 % ||T1||/||T2|| : 11.1991 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 | | 0.649318 | | 2 3 | 2 1 | 47 | | -0.238143 | | 3 2 | 1 1 | 31 | | 0.649315 | | 3 2 | 2 1 | 32 | | -0.238148 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.018937 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.018939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0023 % Double Excitation Contribution (+/-): 0.2241 % / 0.7737 % ||T1||/||T2|| : 9.9612 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 | | 0.657617 | | 2 3 | 2 1 | 47 | | -0.225513 | | 3 2 | 1 1 | 31 | | -0.657604 | | 3 2 | 2 1 | 32 | | 0.225512 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.023210 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.023210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7253 % Double Excitation Contribution (+/-): 0.3172 % / 0.9575 % ||T1||/||T2|| : 8.8004 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 | | 0.234374 | | 2 3 | 2 1 | 47 | | 0.659538 | | 3 2 | 1 1 | 31 | | 0.234466 | | 3 2 | 2 1 | 32 | | 0.659777 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.025796 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.025808 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.024056 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.024043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022581 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 : -113.0596418298260630 Iter. 1: Coupled cluster CCSD energy : -113.0582536123893647 Iter. 2: Coupled cluster CCSD energy : -113.0645020947575148 Iter. 3: Coupled cluster CCSD energy : -113.0649613506971605 Iter. 4: Coupled cluster CCSD energy : -113.0649499923009103 Iter. 5: Coupled cluster CCSD energy : -113.0649684926627572 Iter. 6: Coupled cluster CCSD energy : -113.0649649528137246 Iter. 7: Coupled cluster CCSD energy : -113.0649644918026695 Iter. 8: Coupled cluster CCSD energy : -113.0649643244722711 Iter. 9: Coupled cluster CCSD energy : -113.0649642348990511 Iter. 10: Coupled cluster CCSD energy : -113.0649642158451655 Iter. 11: Coupled cluster CCSD energy : -113.0649642067705969 CCSD energy converged to within 0.10D-07 is -113.064964206771 Final 2-norm of the CC vector function: 1.33392814D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6926088500 Total RSTAR energy: -113.0596418298 Total CCSD energy: -113.0649642068 +--------------------------------------------+ ! 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 0.5036352333 13.7046118346 2 0.5288060674 14.3895450713 3 0.5761672126 15.6783073919 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.561328973485544 @@ 1 2 -112.536158139417267 @@ 1 3 -112.488796994148146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5734 % Double Excitation Contribution : 5.4266 % ||T1||/||T2|| : 4.1747 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 | | 0.954685 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.065415 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.079778 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049850 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.057523 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.078292 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.057523 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.078292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194498 Printed all double excitations greater than 0.046590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1374 % Double Excitation Contribution : 4.8626 % ||T1||/||T2|| : 4.4233 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 | | -0.644978 | | 2 2 | 2 1 | 137 | | 0.224285 | | 3 3 | 1 1 | 151 | | 0.644978 | | 3 3 | 2 1 | 152 | | -0.224285 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.056641 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.056641 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.051320 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.049141 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.051320 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.049141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195077 Printed all double excitations greater than 0.044103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4478 % Double Excitation Contribution : 4.5522 % ||T1||/||T2|| : 4.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.937469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.102565 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.046440 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.046440 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.061011 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.061011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042672 -------------------------- 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 0.4579941035 12.4626535175 2 0.4745198184 12.9123410949 3 0.4937031486 13.4343460617 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.606970103225436 @@ 1 2 -112.590444388328734 @@ 1 3 -112.571261058189350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1294 % Double Excitation Contribution (+/-): 0.3025 % / 0.5681 % ||T1||/||T2|| : 10.6704 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 | | 0.625589 | | 2 2 | 2 1 | 137 | | -0.254943 | | 3 3 | 1 1 | 151 | | 0.625588 | | 3 3 | 2 1 | 152 | | -0.254943 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.029680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7330 % Double Excitation Contribution (+/-): 0.2412 % / 1.0258 % ||T1||/||T2|| : 8.8278 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 | | 0.947847 | | 1 1 | 2 5 | 110 | | -0.228023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032073 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.025824 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.026427 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.035867 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.026427 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.035867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0212 % Double Excitation Contribution (+/-): 0.1623 % / 0.8165 % ||T1||/||T2|| : 10.0582 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 | | -0.646463 | | 2 2 | 2 1 | 137 | | 0.242489 | | 3 3 | 1 1 | 151 | | 0.646463 | | 3 3 | 2 1 | 152 | | -0.242489 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.039209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019787 ******************************************************************************* -------------------------- 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 0.3867047909 10.5227726415 2 0.5896383480 16.0448756332 3 0.6096829507 16.5903170186 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.678259415851940 @@ 2 2 -112.475325858740703 @@ 2 3 -112.455281256041047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7674 % Double Excitation Contribution : 5.2326 % ||T1||/||T2|| : 4.2557 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 | | 0.932531 | | 2 1 | 2 5 | 62 | | -0.205945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.056983 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.052742 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.050883 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059217 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.086226 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.048223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194697 Printed all double excitations greater than 0.045750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2986 % Double Excitation Contribution : 6.7014 % ||T1||/||T2|| : 3.7312 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 | | 0.784199 | | 2 1 | 2 4 | 47 | | -0.245336 | | 2 1 | 1 5 | 61 | | 0.201249 | | 2 1 | 2 5 | 62 | | 0.442719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.088308 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.063938 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072086 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.071706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.193182 Printed all double excitations greater than 0.051774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0199 % Double Excitation Contribution : 4.9801 % ||T1||/||T2|| : 4.3681 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 | | -0.454066 | | 2 1 | 2 5 | 62 | | 0.838423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.056931 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.093121 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.047298 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050754 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.049171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044632 ******************************************************************************* -------------------------- 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 0.2960951500 8.0571588901 2 0.5455559954 14.8453337985 3 0.5788260176 15.7506571549 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.768869056743114 @@ 2 2 -112.519408211384800 @@ 2 3 -112.486138189197916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1573 % Double Excitation Contribution (+/-): 0.1360 % / 0.7067 % ||T1||/||T2|| : 10.8476 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 | | 0.922394 | | 2 1 | 2 5 | 62 | | -0.343566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.021797 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024371 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.027534 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.020550 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.018617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4098 % Double Excitation Contribution (+/-): 0.3341 % / 1.2561 % ||T1||/||T2|| : 7.8667 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 | | 0.914298 | | 2 1 | 2 4 | 47 | | -0.335131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.032459 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.027393 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.040626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7501 % Double Excitation Contribution (+/-): 0.1858 % / 1.0641 % ||T1||/||T2|| : 8.8884 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 | | 0.341946 | | 2 1 | 2 5 | 62 | | 0.920054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.023195 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.029571 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033552 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.024464 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.044144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022360 ******************************************************************************* -------------------------- 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 0.3867047909 10.5227726415 2 0.5896383480 16.0448756332 3 0.6096829507 16.5903170186 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.678259415851940 @@ 3 2 -112.475325858740703 @@ 3 3 -112.455281256041047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7674 % Double Excitation Contribution : 5.2326 % ||T1||/||T2|| : 4.2557 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 | | 0.932531 | | 3 1 | 2 5 | 62 | | -0.205945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.056983 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.052742 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.086226 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.048223 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059217 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.050883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194697 Printed all double excitations greater than 0.045750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2986 % Double Excitation Contribution : 6.7014 % ||T1||/||T2|| : 3.7312 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 | | 0.784199 | | 3 1 | 2 4 | 47 | | -0.245336 | | 3 1 | 1 5 | 61 | | 0.201249 | | 3 1 | 2 5 | 62 | | 0.442719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.063938 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.088308 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072086 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.071706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.193182 Printed all double excitations greater than 0.051774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0199 % Double Excitation Contribution : 4.9801 % ||T1||/||T2|| : 4.3681 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 | | -0.454066 | | 3 1 | 2 5 | 62 | | 0.838423 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.056931 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.093121 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.047298 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050754 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.049171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044632 ******************************************************************************* -------------------------- 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 0.2960951500 8.0571588901 2 0.5455559954 14.8453337985 3 0.5788260176 15.7506571549 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.768869056743114 @@ 3 2 -112.519408211384800 @@ 3 3 -112.486138189197902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1573 % Double Excitation Contribution (+/-): 0.1360 % / 0.7067 % ||T1||/||T2|| : 10.8476 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 | | 0.922394 | | 3 1 | 2 5 | 62 | | -0.343566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.021797 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024371 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.027534 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.020550 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.018617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4098 % Double Excitation Contribution (+/-): 0.3341 % / 1.2561 % ||T1||/||T2|| : 7.8667 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 | | 0.914298 | | 3 1 | 2 4 | 47 | | -0.335131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.040626 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.032459 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.027393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7501 % Double Excitation Contribution (+/-): 0.1858 % / 1.0641 % ||T1||/||T2|| : 8.8884 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 | | 0.341946 | | 3 1 | 2 5 | 62 | | 0.920054 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.044144 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.029571 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033552 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.024464 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.023195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022360 ******************************************************************************* -------------------------- 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 0.5239324187 14.2569263457 2 0.5288062806 14.3895508751 3 0.7885194420 21.4567054928 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.541031788056770 @@ 4 2 -112.536157926130812 @@ 4 3 -112.276444764789446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1309 % Double Excitation Contribution : 3.8691 % ||T1||/||T2|| : 4.9846 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 | | -0.644933 | | 2 3 | 2 1 | 47 | | 0.230075 | | 3 2 | 1 1 | 31 | | 0.644933 | | 3 2 | 2 1 | 32 | | -0.230075 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.047288 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.047288 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.047288 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.047288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196093 Printed all double excitations greater than 0.039340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8867 % Double Excitation Contribution : 6.1133 % ||T1||/||T2|| : 3.9189 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 | | 0.640720 | | 2 3 | 2 1 | 47 | | -0.222822 | | 3 2 | 1 1 | 31 | | 0.640719 | | 3 2 | 2 1 | 32 | | -0.222822 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.101959 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.052095 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.052095 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.060439 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.060439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193790 Printed all double excitations greater than 0.049450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6397 % Double Excitation Contribution : 6.3603 % ||T1||/||T2|| : 3.8370 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 | | 0.223009 | | 2 3 | 2 1 | 47 | | 0.643787 | | 3 2 | 1 1 | 31 | | 0.223011 | | 3 2 | 2 1 | 32 | | 0.643792 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.061191 | | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.059326 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.059326 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.051403 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.051403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193535 Printed all double excitations greater than 0.050439 ******************************************************************************* -------------------------- 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 0.4937033584 13.4343517706 2 0.5174275099 14.0799187737 3 0.7807496096 21.2452775984 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.571260848392072 @@ 4 2 -112.547536696833916 @@ 4 3 -112.284214597179371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0212 % Double Excitation Contribution (+/-): 0.1622 % / 0.8166 % ||T1||/||T2|| : 10.0582 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 | | 0.646458 | | 2 3 | 2 1 | 47 | | -0.242499 | | 3 2 | 1 1 | 31 | | 0.646458 | | 3 2 | 2 1 | 32 | | -0.242500 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.022558 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.022558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3202 % Double Excitation Contribution (+/-): 0.1854 % / 1.4944 % ||T1||/||T2|| : 7.6505 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 | | 0.652086 | | 2 3 | 2 1 | 47 | | -0.232231 | | 3 2 | 1 1 | 31 | | -0.652086 | | 3 2 | 2 1 | 32 | | 0.232231 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.052580 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.029190 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.029190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198313 Printed all double excitations greater than 0.025922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1746 % Double Excitation Contribution (+/-): 0.2458 % / 1.5795 % ||T1||/||T2|| : 7.3337 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 | | 0.239281 | | 2 3 | 2 1 | 47 | | 0.655500 | | 3 2 | 1 1 | 31 | | 0.239337 | | 3 2 | 2 1 | 32 | | 0.655671 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.034051 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.034049 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.027899 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.028506 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.028513 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.027892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027021 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 : -113.0649642067705969 Iter. 1: Coupled cluster CC3 energy : -113.0784024825851475 Iter. 2: Coupled cluster CC3 energy : -113.0780596787179491 Iter. 3: Coupled cluster CC3 energy : -113.0784266287096216 Iter. 4: Coupled cluster CC3 energy : -113.0784984212471187 Iter. 5: Coupled cluster CC3 energy : -113.0784890457101994 Iter. 6: Coupled cluster CC3 energy : -113.0784904530027291 Iter. 7: Coupled cluster CC3 energy : -113.0784906227212616 Iter. 8: Coupled cluster CC3 energy : -113.0784906087655060 Iter. 9: Coupled cluster CC3 energy : -113.0784905971669190 Iter. 10: Coupled cluster CC3 energy : -113.0784905976761365 CC3 energy converged to within 0.10D-07 is -113.078490597676 Final 2-norm of the CC vector function: 1.48614378D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6926088500 Total RSTAR energy: -113.0649642068 Total CC3 energy: -113.0784905977 +--------------------------------------------+ ! 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= 0.576167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4981672635 13.5558208085 2 0.5261743754 14.3179330916 3 0.5720266861 15.5656379351 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.580323334153292 @@ 1 2 -112.552316222234680 @@ 1 3 -112.506463911529138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3127 % Double Excitation Contribution : 6.6873 % ||T1||/||T2|| : 3.7355 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 | | 0.949363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.075879 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.086211 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.052643 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.065497 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.088756 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.065497 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.088756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.193197 Printed all double excitations greater than 0.051720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9430 % Double Excitation Contribution : 6.0570 % ||T1||/||T2|| : 3.9382 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 | | -0.641536 | | 2 2 | 2 1 | 137 | | 0.220374 | | 3 3 | 1 1 | 151 | | 0.641536 | | 3 3 | 2 1 | 152 | | -0.220374 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.063593 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.063593 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.065620 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.058977 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.065620 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.058977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.193848 Printed all double excitations greater than 0.049222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5216 % Double Excitation Contribution : 5.4784 % ||T1||/||T2|| : 4.1537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.936957 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.108353 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.053286 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.053286 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.071437 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.071437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.194444 Printed all double excitations greater than 0.046812 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= 0.572027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498176 13.556062 2 0.526179 14.318056 3 0.572032 15.565784 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.506458552353337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3127 % Double Excitation Contribution : 6.6873 % ||T1||/||T2|| : 3.7355 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 | | 0.949363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.075879 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.086211 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.052643 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.065497 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.088756 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.065497 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.088756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.193197 Printed all double excitations greater than 0.051720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9430 % Double Excitation Contribution : 6.0570 % ||T1||/||T2|| : 3.9382 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 | | -0.641536 | | 2 2 | 2 1 | 137 | | 0.220374 | | 3 3 | 1 1 | 151 | | 0.641536 | | 3 3 | 2 1 | 152 | | -0.220374 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.063593 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.063593 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.065620 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.058977 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.065620 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.058977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.193848 Printed all double excitations greater than 0.049222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5216 % Double Excitation Contribution : 5.4784 % ||T1||/||T2|| : 4.1537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.936956 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.108353 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.053286 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.053286 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.071437 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.071437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.194444 Printed all double excitations greater than 0.046812 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= 0.526179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498316 13.559858 2 0.526274 14.320631 Converged root to diff. -0.000095 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.552217058241879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3344 % Double Excitation Contribution : 6.6656 % ||T1||/||T2|| : 3.7420 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 | | 0.949466 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.075635 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.086068 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.052597 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.065391 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.088587 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.065391 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.088587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.193219 Printed all double excitations greater than 0.051636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9663 % Double Excitation Contribution : 6.0337 % ||T1||/||T2|| : 3.9463 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 | | -0.641611 | | 2 2 | 2 1 | 137 | | 0.220433 | | 3 3 | 1 1 | 151 | | 0.641611 | | 3 3 | 2 1 | 152 | | -0.220433 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.063446 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.063446 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.065331 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.058815 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.065331 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.058815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.193872 Printed all double excitations greater than 0.049127 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.498316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498395 13.562030 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.580095138539789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3474 % Double Excitation Contribution : 6.6526 % ||T1||/||T2|| : 3.7459 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 | | 0.949522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.075508 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.085994 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.052574 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.065317 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.088489 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.065317 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.088489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.193233 Printed all double excitations greater than 0.051585 -------------------------- 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= 0.493703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4590189300 12.4905404628 2 0.4696433402 12.7796453727 3 0.4939246158 13.4403724919 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.619471667716368 @@ 1 2 -112.608847257444893 @@ 1 3 -112.584565981855590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9432 % Double Excitation Contribution (+/-): 0.3667 % / 0.6901 % ||T1||/||T2|| : 9.6761 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 | | 0.618138 | | 2 2 | 2 1 | 137 | | -0.251584 | | 3 3 | 1 1 | 151 | | 0.618138 | | 3 3 | 2 1 | 152 | | -0.251584 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.034675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4829 % Double Excitation Contribution (+/-): 0.3035 % / 1.2136 % ||T1||/||T2|| : 8.0569 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 | | 0.936594 | | 1 1 | 2 5 | 110 | | -0.208507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035049 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.026802 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.028824 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.039190 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.028824 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.039190 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | 0.024935 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | 0.024935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8344 % Double Excitation Contribution (+/-): 0.1878 % / 0.9779 % ||T1||/||T2|| : 9.2081 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 | | -0.646787 | | 2 2 | 2 1 | 137 | | 0.239593 | | 3 3 | 1 1 | 151 | | 0.646787 | | 3 3 | 2 1 | 152 | | -0.239593 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.045932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021593 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= 0.493925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459019 12.490544 2 0.469643 12.779638 3 0.493925 13.440375 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.584565886387566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9432 % Double Excitation Contribution (+/-): 0.3666 % / 0.6901 % ||T1||/||T2|| : 9.6761 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 | | 0.618137 | | 2 2 | 2 1 | 137 | | -0.251584 | | 3 3 | 1 1 | 151 | | 0.618137 | | 3 3 | 2 1 | 152 | | -0.251584 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.034675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4829 % Double Excitation Contribution (+/-): 0.3035 % / 1.2136 % ||T1||/||T2|| : 8.0569 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 | | 0.936592 | | 1 1 | 2 5 | 110 | | -0.208505 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035049 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.026802 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.028823 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.039190 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.028823 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.039190 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | 0.024935 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | 0.024935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8344 % Double Excitation Contribution (+/-): 0.1878 % / 0.9779 % ||T1||/||T2|| : 9.2081 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 | | -0.646787 | | 2 2 | 2 1 | 137 | | 0.239593 | | 3 3 | 1 1 | 151 | | 0.646787 | | 3 3 | 2 1 | 152 | | -0.239593 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.045932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021593 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= 0.469643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459029 12.490820 2 0.469702 12.781247 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.608788413122369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9447 % Double Excitation Contribution (+/-): 0.3663 % / 0.6890 % ||T1||/||T2|| : 9.6829 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 | | 0.618283 | | 2 2 | 2 1 | 137 | | -0.251612 | | 3 3 | 1 1 | 151 | | 0.618283 | | 3 3 | 2 1 | 152 | | -0.251612 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.034643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4839 % Double Excitation Contribution (+/-): 0.3029 % / 1.2131 % ||T1||/||T2|| : 8.0598 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 | | 0.936807 | | 1 1 | 2 5 | 110 | | -0.208712 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035027 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.026799 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.028831 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.039187 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.028831 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.039187 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | 0.024931 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | 0.024931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.024626 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459023 12.490660 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.619467287389867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9447 % Double Excitation Contribution (+/-): 0.3663 % / 0.6890 % ||T1||/||T2|| : 9.6829 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 | | 0.618283 | | 2 2 | 2 1 | 137 | | -0.251612 | | 3 3 | 1 1 | 151 | | 0.618283 | | 3 3 | 2 1 | 152 | | -0.251612 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.034643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020546 ******************************************************************************* -------------------------- 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= 0.609683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3831346402 10.4256238994 2 0.5857730665 15.9396959723 3 0.6057269881 16.4826697992 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.695355957448882 @@ 2 2 -112.492717531179309 @@ 2 3 -112.472763609587048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6004 % Double Excitation Contribution : 6.3996 % ||T1||/||T2|| : 3.8244 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 | | 0.929042 | | 2 1 | 2 5 | 62 | | -0.198167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.066252 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.056865 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.059498 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.050755 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063053 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.100144 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.055857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193495 Printed all double excitations greater than 0.050595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7483 % Double Excitation Contribution : 9.2517 % ||T1||/||T2|| : 3.1319 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 | | 0.762053 | | 2 1 | 2 4 | 47 | | -0.244232 | | 2 1 | 2 5 | 62 | | 0.457774 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.110181 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.082612 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.082482 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.090494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.190524 Printed all double excitations greater than 0.060833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3965 % Double Excitation Contribution : 6.6035 % ||T1||/||T2|| : 3.7608 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 | | -0.464713 | | 2 1 | 2 5 | 62 | | 0.823105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.074458 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.055733 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.106829 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.051721 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.052675 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.056041 | | 2 1 1 1 | 4 14 5 4 | 64 95 | 10216 | -0.052253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.193284 Printed all double excitations greater than 0.051395 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= 0.605727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383144 10.425874 2 0.585775 15.939755 3 0.605733 16.482842 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.472757272307234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6005 % Double Excitation Contribution : 6.3995 % ||T1||/||T2|| : 3.8244 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 | | 0.929038 | | 2 1 | 2 5 | 62 | | -0.198173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.066251 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.056864 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.059497 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.050754 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063052 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.100142 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.055856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193495 Printed all double excitations greater than 0.050595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7476 % Double Excitation Contribution : 9.2524 % ||T1||/||T2|| : 3.1318 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 | | 0.762137 | | 2 1 | 2 4 | 47 | | -0.244248 | | 2 1 | 2 5 | 62 | | 0.457617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.110193 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.082622 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.082464 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.090504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.190523 Printed all double excitations greater than 0.060835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3972 % Double Excitation Contribution : 6.6028 % ||T1||/||T2|| : 3.7610 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 | | -0.464551 | | 2 1 | 2 5 | 62 | | 0.823204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.074434 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.055715 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.106846 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.051725 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.052680 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.056045 | | 2 1 1 1 | 4 14 5 4 | 64 95 | 10216 | -0.052255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.193284 Printed all double excitations greater than 0.051392 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= 0.585775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383198 10.427347 2 0.585806 15.940587 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.492684778212578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6071 % Double Excitation Contribution : 6.3929 % ||T1||/||T2|| : 3.8265 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 | | 0.929057 | | 2 1 | 2 5 | 62 | | -0.198189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.066169 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.056831 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.059460 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.050714 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063027 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.100089 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.055822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193502 Printed all double excitations greater than 0.050568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7709 % Double Excitation Contribution : 9.2291 % ||T1||/||T2|| : 3.1361 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 | | 0.762285 | | 2 1 | 2 4 | 47 | | -0.244278 | | 2 1 | 1 5 | 61 | | 0.190603 | | 2 1 | 2 5 | 62 | | 0.457561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.109965 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.082408 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.082393 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.090384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.190548 Printed all double excitations greater than 0.060759 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383683 10.440545 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383682 10.440519 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.694808587193435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6749 % Double Excitation Contribution : 6.3251 % ||T1||/||T2|| : 3.8484 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 | | 0.929265 | | 2 1 | 2 5 | 62 | | -0.198507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.065449 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.056604 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.059041 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.050320 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.062844 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.099372 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.055435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.193572 Printed all double excitations greater than 0.050300 ******************************************************************************* -------------------------- 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= 0.578826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2939648269 7.9991898485 2 0.5446323865 14.8202011221 3 0.5749297522 15.6446343802 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.784525770792555 @@ 2 2 -112.533858211181155 @@ 2 3 -112.503560845500616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9831 % Double Excitation Contribution (+/-): 0.1609 % / 0.8560 % ||T1||/||T2|| : 9.8660 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 | | 0.923577 | | 2 1 | 2 5 | 62 | | -0.338792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025103 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026288 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.032540 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.024114 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.022427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7936 % Double Excitation Contribution (+/-): 0.4702 % / 1.7361 % ||T1||/||T2|| : 6.6576 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 | | 0.910865 | | 2 1 | 2 4 | 47 | | -0.334331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.041021 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.036112 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.052359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197781 Printed all double excitations greater than 0.029708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4707 % Double Excitation Contribution (+/-): 0.2260 % / 1.3033 % ||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 1 | 1 5 | 61 | | 0.336907 | | 2 1 | 2 5 | 62 | | 0.921195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026430 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.033174 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035523 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.025695 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.051498 | | 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | 0.025269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024733 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= 0.574930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293971 7.999357 2 0.544618 14.819799 3 0.574934 15.644753 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.503556493003629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9831 % Double Excitation Contribution (+/-): 0.1609 % / 0.8560 % ||T1||/||T2|| : 9.8660 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 | | 0.923576 | | 2 1 | 2 5 | 62 | | -0.338795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025103 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026288 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.032540 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.024113 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.022427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7936 % Double Excitation Contribution (+/-): 0.4702 % / 1.7361 % ||T1||/||T2|| : 6.6576 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 | | 0.910865 | | 2 1 | 2 4 | 47 | | -0.334332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.041021 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.036112 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.052358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197781 Printed all double excitations greater than 0.029708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4707 % Double Excitation Contribution (+/-): 0.2260 % / 1.3033 % ||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 1 | 1 5 | 61 | | 0.336906 | | 2 1 | 2 5 | 62 | | 0.921196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026429 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.033174 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035523 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.025695 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.051498 | | 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | 0.025269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024733 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= 0.544618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294041 8.001252 2 0.544634 14.820233 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.533857031024354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9843 % Double Excitation Contribution (+/-): 0.1607 % / 0.8550 % ||T1||/||T2|| : 9.8719 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 | | 0.923579 | | 2 1 | 2 5 | 62 | | -0.338801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025068 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026268 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.032512 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.024090 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.022417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8022 % Double Excitation Contribution (+/-): 0.4682 % / 1.7296 % ||T1||/||T2|| : 6.6709 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 | | 0.910920 | | 2 1 | 2 4 | 47 | | -0.334332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.040890 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.035971 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.052190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197790 Printed all double excitations greater than 0.029650 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294556 8.015278 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294555 8.015260 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.783935201566422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9951 % Double Excitation Contribution (+/-): 0.1595 % / 0.8454 % ||T1||/||T2|| : 9.9255 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 | | 0.923514 | | 2 1 | 2 5 | 62 | | -0.339081 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024801 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026122 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.032226 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.023873 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.022173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020049 ******************************************************************************* -------------------------- 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= 0.609683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3831346402 10.4256238994 2 0.5857730665 15.9396959723 3 0.6057269881 16.4826697992 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.695355957448868 @@ 3 2 -112.492717531179309 @@ 3 3 -112.472763609587062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6004 % Double Excitation Contribution : 6.3996 % ||T1||/||T2|| : 3.8244 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 | | 0.929042 | | 3 1 | 2 5 | 62 | | -0.198167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.066252 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.056865 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.100144 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.055857 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063053 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.059498 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.050755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193495 Printed all double excitations greater than 0.050595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7483 % Double Excitation Contribution : 9.2517 % ||T1||/||T2|| : 3.1319 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 | | 0.762053 | | 3 1 | 2 4 | 47 | | -0.244232 | | 3 1 | 2 5 | 62 | | 0.457774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.082612 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.110181 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.082482 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.090494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.190524 Printed all double excitations greater than 0.060833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3965 % Double Excitation Contribution : 6.6035 % ||T1||/||T2|| : 3.7608 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 | | -0.464713 | | 3 1 | 2 5 | 62 | | 0.823105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.055733 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.074458 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.106829 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.051721 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.052675 | | 3 1 1 1 | 4 14 4 4 | 49 95 | 10201 | -0.052253 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.056041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.193284 Printed all double excitations greater than 0.051395 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= 0.605727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383144 10.425874 2 0.585775 15.939755 3 0.605733 16.482842 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.472757272307234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6005 % Double Excitation Contribution : 6.3995 % ||T1||/||T2|| : 3.8244 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 | | 0.929038 | | 3 1 | 2 5 | 62 | | -0.198173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.066251 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.056864 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.100142 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.055856 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063052 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.059497 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.050754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193495 Printed all double excitations greater than 0.050595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7476 % Double Excitation Contribution : 9.2524 % ||T1||/||T2|| : 3.1318 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 | | 0.762137 | | 3 1 | 2 4 | 47 | | -0.244248 | | 3 1 | 2 5 | 62 | | 0.457617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.082622 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.110193 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.082464 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.090504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.190523 Printed all double excitations greater than 0.060835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3972 % Double Excitation Contribution : 6.6028 % ||T1||/||T2|| : 3.7610 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 | | -0.464551 | | 3 1 | 2 5 | 62 | | 0.823204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.055715 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.074434 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.106846 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.051725 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.052680 | | 3 1 1 1 | 4 14 4 4 | 49 95 | 10201 | -0.052255 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.056045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.193284 Printed all double excitations greater than 0.051392 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= 0.585775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383198 10.427347 2 0.585806 15.940587 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.492684778212578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6071 % Double Excitation Contribution : 6.3929 % ||T1||/||T2|| : 3.8265 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 | | 0.929057 | | 3 1 | 2 5 | 62 | | -0.198189 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.066169 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.056831 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.100089 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.055822 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063027 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.059460 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.050714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193502 Printed all double excitations greater than 0.050568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7709 % Double Excitation Contribution : 9.2291 % ||T1||/||T2|| : 3.1361 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 | | 0.762285 | | 3 1 | 2 4 | 47 | | -0.244278 | | 3 1 | 1 5 | 61 | | 0.190603 | | 3 1 | 2 5 | 62 | | 0.457561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.082408 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.109965 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.082393 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.090384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.190548 Printed all double excitations greater than 0.060759 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383683 10.440545 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383682 10.440519 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.694808587193450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6749 % Double Excitation Contribution : 6.3251 % ||T1||/||T2|| : 3.8484 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 | | 0.929265 | | 3 1 | 2 5 | 62 | | -0.198507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.065449 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.056604 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.099372 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.055435 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.062844 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.059041 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.050320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.193572 Printed all double excitations greater than 0.050300 ******************************************************************************* -------------------------- 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= 0.578826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2939648269 7.9991898485 2 0.5446323865 14.8202011221 3 0.5749297522 15.6446343802 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.784525770792555 @@ 3 2 -112.533858211181155 @@ 3 3 -112.503560845500630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9831 % Double Excitation Contribution (+/-): 0.1609 % / 0.8560 % ||T1||/||T2|| : 9.8660 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 | | 0.923577 | | 3 1 | 2 5 | 62 | | -0.338792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025103 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026288 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.032540 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.024114 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.022427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7936 % Double Excitation Contribution (+/-): 0.4702 % / 1.7361 % ||T1||/||T2|| : 6.6576 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 | | 0.910865 | | 3 1 | 2 4 | 47 | | -0.334331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.052359 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.041021 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.036112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197781 Printed all double excitations greater than 0.029708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4707 % Double Excitation Contribution (+/-): 0.2260 % / 1.3033 % ||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 | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.336907 | | 3 1 | 2 5 | 62 | | 0.921195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.051498 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.033174 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035523 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.025695 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026430 | | 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | 0.025269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024733 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= 0.574930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293971 7.999357 2 0.544618 14.819799 3 0.574934 15.644753 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.503556493003629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9831 % Double Excitation Contribution (+/-): 0.1609 % / 0.8560 % ||T1||/||T2|| : 9.8660 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 | | 0.923576 | | 3 1 | 2 5 | 62 | | -0.338795 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025103 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026288 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.032540 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.024113 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.022427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7936 % Double Excitation Contribution (+/-): 0.4702 % / 1.7361 % ||T1||/||T2|| : 6.6576 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 | | 0.910865 | | 3 1 | 2 4 | 47 | | -0.334332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.052358 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.041021 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.036112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197781 Printed all double excitations greater than 0.029708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4707 % Double Excitation Contribution (+/-): 0.2260 % / 1.3033 % ||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 | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.336906 | | 3 1 | 2 5 | 62 | | 0.921196 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.051498 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.033174 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035523 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.025695 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026429 | | 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | 0.025269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024733 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= 0.544618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294041 8.001252 2 0.544634 14.820233 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.533857031024354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9843 % Double Excitation Contribution (+/-): 0.1607 % / 0.8550 % ||T1||/||T2|| : 9.8719 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 | | 0.923579 | | 3 1 | 2 5 | 62 | | -0.338801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025068 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026268 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.032512 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.024090 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.022417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8022 % Double Excitation Contribution (+/-): 0.4682 % / 1.7296 % ||T1||/||T2|| : 6.6709 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 | | 0.910920 | | 3 1 | 2 4 | 47 | | -0.334332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.052190 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.040890 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.035971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197790 Printed all double excitations greater than 0.029650 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294556 8.015278 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294555 8.015260 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.783935201566422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9951 % Double Excitation Contribution (+/-): 0.1595 % / 0.8454 % ||T1||/||T2|| : 9.9255 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 | | 0.923514 | | 3 1 | 2 5 | 62 | | -0.339081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024801 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026122 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.032226 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.023873 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.022173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020049 ******************************************************************************* -------------------------- 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= 0.788519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5222583902 14.2113737128 2 0.5257129074 14.3053759082 3 0.7821813363 21.2842368635 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.556232207469407 @@ 4 2 -112.552777690248348 @@ 4 3 -112.296309261391585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2836 % Double Excitation Contribution : 4.7164 % ||T1||/||T2|| : 4.4947 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 | | -0.642692 | | 2 3 | 2 1 | 47 | | 0.226940 | | 3 2 | 1 1 | 31 | | 0.642692 | | 3 2 | 2 1 | 32 | | -0.226940 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.056109 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.056109 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.056109 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.056109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195227 Printed all double excitations greater than 0.043435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0591 % Double Excitation Contribution : 7.9409 % ||T1||/||T2|| : 3.4048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.635085 | | 2 3 | 2 1 | 47 | | -0.218019 | | 3 2 | 1 1 | 31 | | 0.635085 | | 3 2 | 2 1 | 32 | | -0.218019 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.132972 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.059305 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.059305 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.058657 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.058657 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068595 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.068595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.191895 Printed all double excitations greater than 0.056359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.5477 % Double Excitation Contribution : 74.4523 % ||T1||/||T2|| : 0.5858 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 | | 0.177166 | | 2 3 | 2 1 | 47 | | 0.240101 | | 3 2 | 1 1 | 31 | | 0.177166 | | 3 2 | 2 1 | 32 | | 0.240102 | | 4 1 | 1 5 | 25 | | -0.269853 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.202108 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.202108 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.650476 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.278014 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.278014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.101089 Printed all double excitations greater than 0.172572 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= 0.782181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522267 14.211612 2 0.525726 14.305727 3 0.782314 21.287857 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= 0.782314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522267 14.211608 2 0.525726 14.305720 3 0.782312 21.287779 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.296179091936011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2854 % Double Excitation Contribution : 4.7146 % ||T1||/||T2|| : 4.4957 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 | | -0.642703 | | 2 3 | 2 1 | 47 | | 0.226929 | | 3 2 | 1 1 | 31 | | 0.642703 | | 3 2 | 2 1 | 32 | | -0.226929 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.056089 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.056089 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.056089 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.056089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195229 Printed all double excitations greater than 0.043426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0625 % Double Excitation Contribution : 7.9375 % ||T1||/||T2|| : 3.4056 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 | | 0.635096 | | 2 3 | 2 1 | 47 | | -0.218026 | | 3 2 | 1 1 | 31 | | 0.635096 | | 3 2 | 2 1 | 32 | | -0.218026 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.132876 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.059277 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.059277 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.058661 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.058661 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068589 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.068589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.191898 Printed all double excitations greater than 0.056347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.5528 % Double Excitation Contribution : 73.4472 % ||T1||/||T2|| : 0.6013 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 | | 0.179540 | | 2 3 | 2 1 | 47 | | 0.249239 | | 3 2 | 1 1 | 31 | | 0.179540 | | 3 2 | 2 1 | 32 | | 0.249239 | | 4 1 | 1 5 | 25 | | -0.268731 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.200572 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.200572 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.644872 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.276694 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.276694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.103059 Printed all double excitations greater than 0.171403 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= 0.525726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522583 14.220214 2 0.526274 14.320650 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= 0.526274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522583 14.220200 2 0.526273 14.320625 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.552217299616530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3618 % Double Excitation Contribution : 4.6382 % ||T1||/||T2|| : 4.5343 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 | | -0.642968 | | 2 3 | 2 1 | 47 | | 0.227072 | | 3 2 | 1 1 | 31 | | 0.642968 | | 3 2 | 2 1 | 32 | | -0.227072 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.055233 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.055233 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.055233 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.055233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195307 Printed all double excitations greater than 0.043073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2576 % Double Excitation Contribution : 7.7424 % ||T1||/||T2|| : 3.4519 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 | | 0.635749 | | 2 3 | 2 1 | 47 | | -0.218425 | | 3 2 | 1 1 | 31 | | 0.635749 | | 3 2 | 2 1 | 32 | | -0.218425 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.129434 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.058253 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.058253 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.058033 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.058033 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.067716 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.067716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.192102 Printed all double excitations greater than 0.055650 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522586 14.220292 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.555904465630121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3618 % Double Excitation Contribution : 4.6382 % ||T1||/||T2|| : 4.5343 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 | | -0.642968 | | 2 3 | 2 1 | 47 | | 0.227072 | | 3 2 | 1 1 | 31 | | 0.642968 | | 3 2 | 2 1 | 32 | | -0.227072 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.055233 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.055233 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.055233 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.055233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195307 Printed all double excitations greater than 0.043073 ******************************************************************************* -------------------------- 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= 0.780750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4937242316 13.4349197608 2 0.5142376685 13.9931187726 3 0.7565693272 20.5872986452 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.584766366041549 @@ 4 2 -112.564252929183610 @@ 4 3 -112.321921270427040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8139 % Double Excitation Contribution (+/-): 0.1902 % / 0.9958 % ||T1||/||T2|| : 9.1275 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 | | 0.646760 | | 2 3 | 2 1 | 47 | | -0.239382 | | 3 2 | 1 1 | 31 | | 0.646761 | | 3 2 | 2 1 | 32 | | -0.239383 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.026886 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.026886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7532 % Double Excitation Contribution (+/-): 0.2235 % / 2.0233 % ||T1||/||T2|| : 6.5961 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 | | 0.650949 | | 2 3 | 2 1 | 47 | | -0.228779 | | 3 2 | 1 1 | 31 | | -0.650949 | | 3 2 | 2 1 | 32 | | 0.228778 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.070449 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.031480 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.031480 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.033710 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8359 % Double Excitation Contribution (+/-): 6.9661 % / 86.1980 % ||T1||/||T2|| : 0.2709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.158446 | | 2 3 | 2 1 | 47 | | -0.087003 | | 3 2 | 1 1 | 31 | | -0.158446 | | 3 2 | 2 1 | 32 | | 0.087003 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.269255 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.206252 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.269251 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.675847 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.273470 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.273470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.052291 Printed all double excitations greater than 0.193043 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= 0.756569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493740 13.435359 2 0.514294 13.994642 3 0.757291 20.606933 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= 0.757291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493741 13.435370 2 0.514293 13.994632 3 0.757270 20.606353 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.321221035911847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8155 % Double Excitation Contribution (+/-): 0.1900 % / 0.9945 % ||T1||/||T2|| : 9.1338 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 | | 0.646770 | | 2 3 | 2 1 | 47 | | -0.239385 | | 3 2 | 1 1 | 31 | | 0.646770 | | 3 2 | 2 1 | 32 | | -0.239386 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.026850 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.026850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7587 % Double Excitation Contribution (+/-): 0.2231 % / 2.0182 % ||T1||/||T2|| : 6.6043 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 | | 0.650969 | | 2 3 | 2 1 | 47 | | -0.228788 | | 3 2 | 1 1 | 31 | | -0.650969 | | 3 2 | 2 1 | 32 | | 0.228788 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.070274 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.031421 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.031421 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.033670 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7896 % Double Excitation Contribution (+/-): 6.9650 % / 86.2454 % ||T1||/||T2|| : 0.2699 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 | | 0.157827 | | 2 3 | 2 1 | 47 | | -0.086830 | | 3 2 | 1 1 | 31 | | -0.157826 | | 3 2 | 2 1 | 32 | | 0.086830 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.269196 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.206228 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.269195 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.675895 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.273801 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.273801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.052114 Printed all double excitations greater than 0.193091 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= 0.514293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493910 13.439980 2 0.514814 14.008801 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= 0.514814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493910 13.439987 2 0.514814 14.008801 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.563676620479839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8331 % Double Excitation Contribution (+/-): 0.1879 % / 0.9790 % ||T1||/||T2|| : 9.2031 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 | | 0.646800 | | 2 3 | 2 1 | 47 | | -0.239540 | | 3 2 | 1 1 | 31 | | 0.646800 | | 3 2 | 2 1 | 32 | | -0.239540 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.026444 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.026444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8168 % Double Excitation Contribution (+/-): 0.2202 % / 1.9630 % ||T1||/||T2|| : 6.6936 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 | | 0.651121 | | 2 3 | 2 1 | 47 | | -0.229058 | | 3 2 | 1 1 | 31 | | -0.651121 | | 3 2 | 2 1 | 32 | | 0.229058 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.068366 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.030842 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.030842 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.033209 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197805 Printed all double excitations greater than 0.029551 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493925 13.440387 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.584565446187028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8342 % Double Excitation Contribution (+/-): 0.1878 % / 0.9780 % ||T1||/||T2|| : 9.2075 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 | | 0.646804 | | 2 3 | 2 1 | 47 | | -0.239550 | | 3 2 | 1 1 | 31 | | 0.646804 | | 3 2 | 2 1 | 32 | | -0.239550 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.026423 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.026423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021595 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6926088500 Total MP2 energy: -113.0559603828 Total CC2 energy: -113.0596418298 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5055643 | 13.75710 | 110958.540 | 96.35 | | ^1A1 | 2 | 0.5412382 | 14.72784 | 118788.049 | 97.28 | | ^1A1 | 3 | 0.5815205 | 15.82398 | 127628.986 | 97.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4667147 | 12.69995 | 102432.027 | 99.29 | | ^3A1 | 2 | 0.4752393 | 12.93192 | 104302.969 | 99.08 | | ^3A1 | 3 | 0.5010549 | 13.63440 | 109968.831 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3901690 | 10.61704 | 85632.192 | 96.59 | | ^1B1 | 2 | 0.5897244 | 16.04722 | 129429.553 | 94.89 | | ^1B1 | 3 | 0.6106987 | 16.61796 | 134032.874 | 96.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2968036 | 8.07644 | 65140.865 | 99.41 | | ^3B1 | 2 | 0.5439304 | 14.80110 | 119378.913 | 98.48 | | ^3B1 | 3 | 0.5824248 | 15.84858 | 127827.462 | 99.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3901690 | 10.61704 | 85632.192 | 96.59 | | ^1B2 | 2 | 0.5897244 | 16.04722 | 129429.553 | 94.89 | | ^1B2 | 3 | 0.6106987 | 16.61796 | 134032.874 | 96.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2968036 | 8.07644 | 65140.865 | 99.41 | | ^3B2 | 2 | 0.5439304 | 14.80110 | 119378.913 | 98.48 | | ^3B2 | 3 | 0.5824248 | 15.84858 | 127827.462 | 99.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5307696 | 14.44297 | 116490.452 | 97.16 | | ^1A2 | 2 | 0.5412384 | 14.72785 | 118788.099 | 96.69 | | ^1A2 | 3 | 0.7962374 | 21.66672 | 174753.904 | 95.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5010553 | 13.63441 | 109968.925 | 99.21 | | ^3A2 | 2 | 0.5299459 | 14.42056 | 116309.689 | 99.00 | | ^3A2 | 3 | 0.7882291 | 21.44881 | 172996.293 | 98.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5540775191 2 ^1A1 -112.5184036492 3 ^1A1 -112.4781213751 1 ^3A1 -112.5929271691 2 ^3A1 -112.5844025301 3 ^3A1 -112.5585869647 1 ^1B1 -112.6694728501 2 ^1B1 -112.4699173888 3 ^1B1 -112.4489431172 1 ^3B1 -112.7628382061 2 ^3B1 -112.5157114734 3 ^3B1 -112.4772170523 1 ^1B2 -112.6694728501 2 ^1B2 -112.4699173888 3 ^1B2 -112.4489431172 1 ^3B2 -112.7628382061 2 ^3B2 -112.5157114734 3 ^3B2 -112.4772170523 1 ^1A2 -112.5288722734 2 ^1A2 -112.5184034199 3 ^1A2 -112.2634044492 1 ^3A2 -112.5585865356 2 ^3A2 -112.5296958867 3 ^3A2 -112.2714127160 Total SCF energy: -112.6926088500 Total RSTAR energy: -113.0596418298 Total CCSD energy: -113.0649642068 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5036352 | 13.70461 | 110535.156 | 94.57 | | ^1A1 | 2 | 0.5288061 | 14.38955 | 116059.516 | 95.14 | | ^1A1 | 3 | 0.5761672 | 15.67831 | 126454.085 | 95.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4579941 | 12.46265 | 100518.086 | 99.13 | | ^3A1 | 2 | 0.4745198 | 12.91234 | 104145.061 | 98.73 | | ^3A1 | 3 | 0.4937031 | 13.43435 | 108355.316 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3867048 | 10.52277 | 84871.891 | 94.77 | | ^1B1 | 2 | 0.5896383 | 16.04488 | 129410.658 | 93.30 | | ^1B1 | 3 | 0.6096830 | 16.59032 | 133809.940 | 95.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2960952 | 8.05716 | 64985.373 | 99.16 | | ^3B1 | 2 | 0.5455560 | 14.84533 | 119735.700 | 98.41 | | ^3B1 | 3 | 0.5788260 | 15.75066 | 127037.626 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3867048 | 10.52277 | 84871.891 | 94.77 | | ^1B2 | 2 | 0.5896383 | 16.04488 | 129410.658 | 93.30 | | ^1B2 | 3 | 0.6096830 | 16.59032 | 133809.940 | 95.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2960952 | 8.05716 | 64985.373 | 99.16 | | ^3B2 | 2 | 0.5455560 | 14.84533 | 119735.700 | 98.41 | | ^3B2 | 3 | 0.5788260 | 15.75066 | 127037.626 | 98.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5239324 | 14.25693 | 114989.873 | 96.13 | | ^1A2 | 2 | 0.5288063 | 14.38955 | 116059.562 | 93.89 | | ^1A2 | 3 | 0.7885194 | 21.45671 | 173060.012 | 93.64 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4937034 | 13.43435 | 108355.362 | 99.02 | | ^3A2 | 2 | 0.5174275 | 14.07992 | 113562.211 | 98.32 | | ^3A2 | 3 | 0.7807496 | 21.24528 | 171354.731 | 98.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5613289735 2 ^1A1 -112.5361581394 3 ^1A1 -112.4887969941 1 ^3A1 -112.6069701032 2 ^3A1 -112.5904443883 3 ^3A1 -112.5712610582 1 ^1B1 -112.6782594159 2 ^1B1 -112.4753258587 3 ^1B1 -112.4552812560 1 ^3B1 -112.7688690567 2 ^3B1 -112.5194082114 3 ^3B1 -112.4861381892 1 ^1B2 -112.6782594159 2 ^1B2 -112.4753258587 3 ^1B2 -112.4552812560 1 ^3B2 -112.7688690567 2 ^3B2 -112.5194082114 3 ^3B2 -112.4861381892 1 ^1A2 -112.5410317881 2 ^1A2 -112.5361579261 3 ^1A2 -112.2764447648 1 ^3A2 -112.5712608484 2 ^3A2 -112.5475366968 3 ^3A2 -112.2842145972 Total SCF energy: -112.6926088500 Total RSTAR energy: -113.0649642068 Total CC3 energy: -113.0784905977 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4983955 | 13.56203 | 109385.159 | 93.35 | | ^1A1 | 2 | 0.5262735 | 14.32063 | 115503.690 | 93.97 | | ^1A1 | 3 | 0.5720320 | 15.56578 | 125546.521 | 94.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4590233 | 12.49066 | 100743.971 | 98.94 | | ^3A1 | 2 | 0.4697022 | 12.78125 | 103087.713 | 98.48 | | ^3A1 | 3 | 0.4939247 | 13.44038 | 108403.943 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3836820 | 10.44052 | 84208.467 | 93.67 | | ^1B1 | 2 | 0.5858058 | 15.94059 | 128569.515 | 90.77 | | ^1B1 | 3 | 0.6057333 | 16.48284 | 132943.097 | 93.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2945554 | 8.01526 | 64647.436 | 99.00 | | ^3B1 | 2 | 0.5446336 | 14.82023 | 119533.250 | 97.80 | | ^3B1 | 3 | 0.5749341 | 15.64475 | 126183.450 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3836820 | 10.44052 | 84208.467 | 93.67 | | ^1B2 | 2 | 0.5858058 | 15.94059 | 128569.515 | 90.77 | | ^1B2 | 3 | 0.6057333 | 16.48284 | 132943.097 | 93.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2945554 | 8.01526 | 64647.436 | 99.00 | | ^3B2 | 2 | 0.5446336 | 14.82023 | 119533.250 | 97.80 | | ^3B2 | 3 | 0.5749341 | 15.64475 | 126183.450 | 98.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5225861 | 14.22029 | 114694.398 | 95.36 | | ^1A2 | 2 | 0.5262733 | 14.32062 | 115503.637 | 92.26 | | ^1A2 | 3 | 0.7823115 | 21.28778 | 171697.528 | 26.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4939252 | 13.44039 | 108404.040 | 98.83 | | ^3A2 | 2 | 0.5148140 | 14.00880 | 112988.607 | 97.82 | | ^3A2 | 3 | 0.7572696 | 20.60635 | 166201.456 | 6.79 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5800951385 2 ^1A1 -112.5522170582 3 ^1A1 -112.5064585524 1 ^3A1 -112.6194672874 2 ^3A1 -112.6087884131 3 ^3A1 -112.5845658864 1 ^1B1 -112.6948085872 2 ^1B1 -112.4926847782 3 ^1B1 -112.4727572723 1 ^3B1 -112.7839352016 2 ^3B1 -112.5338570310 3 ^3B1 -112.5035564930 1 ^1B2 -112.6948085872 2 ^1B2 -112.4926847782 3 ^1B2 -112.4727572723 1 ^3B2 -112.7839352016 2 ^3B2 -112.5338570310 3 ^3B2 -112.5035564930 1 ^1A2 -112.5559044656 2 ^1A2 -112.5522172996 3 ^1A2 -112.2961790919 1 ^3A2 -112.5845654462 2 ^3A2 -112.5636766205 3 ^3A2 -112.3212210359 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 21218.724 2132.042 Date and time (Linux) : Wed Oct 9 15:17:15 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 53 minutes 40 seconds Total wall time used in DALTON: 35 minutes 32 seconds Date and time (Linux) : Wed Oct 9 15:17:15 2019 Host name : nazare065.cluster