************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:10:00 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.200 ******************************************************************* *********** 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 0.51437913 Isotope 1 6 : 0.00000000 0.00000000 -0.68562087 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6856208708 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5143791292 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 : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.764705 0.000000 1.000000 0.000000 IC 2.764705 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 182796.72 MHz ( 6.097442 cm-1) @ Nuclear repulsion energy : 40.000000000000 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 0.00130781 0.00332412 0.01108807 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.63 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.712894 -11.443033 -1.718455 -0.779110 -0.310509 -0.040899 Huckel EWMO eigenvalues for symmetry : 2 -0.848368 -0.174732 Huckel EWMO eigenvalues for symmetry : 3 -0.848368 -0.174732 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:10:00 2019 Host name : nazare077.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -109.550102679 5.88D+00 -1.10D+02 5 1 1 0 Virial theorem: -V/T = 1.943616 @ MULPOP C -0.03; O 0.03; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -110.561574627 1.96D+00 -1.01D+00 5 1 1 0 Virial theorem: -V/T = 1.894505 @ MULPOP C -0.76; O 0.76; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -110.658771864 2.75D-01 -9.72D-02 5 1 1 0 Virial theorem: -V/T = 1.918017 @ MULPOP C -0.89; O 0.89; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -110.664361385 8.50D-02 -5.59D-03 5 1 1 0 Virial theorem: -V/T = 1.917650 @ MULPOP C -0.89; O 0.89; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -110.664859647 2.12D-02 -4.98D-04 5 1 1 0 Virial theorem: -V/T = 1.917918 @ MULPOP C -0.92; O 0.92; ----------------------------------------------------------------------------- @ 6 -110.664896203 3.13D-03 -3.66D-05 5 1 1 0 Virial theorem: -V/T = 1.917880 @ MULPOP C -0.92; O 0.92; ----------------------------------------------------------------------------- @ 7 -110.664896990 4.29D-04 -7.87D-07 5 1 1 0 Virial theorem: -V/T = 1.917896 @ MULPOP C -0.93; O 0.93; ----------------------------------------------------------------------------- @ 8 -110.664897006 5.10D-05 -1.57D-08 5 1 1 0 Virial theorem: -V/T = 1.917893 @ MULPOP C -0.93; O 0.93; ----------------------------------------------------------------------------- @ 9 -110.664897006 7.75D-06 -2.52D-10 5 1 1 0 Virial theorem: -V/T = 1.917893 @ MULPOP C -0.93; O 0.93; ----------------------------------------------------------------------------- @ 10 -110.664897006 9.96D-07 -6.42D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -110.664897006032 9.96D-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 -20.66872863 -11.31848877 -1.67740959 -0.78629991 -0.46983094 0.26123387 0.36616059 0.68977471 0.82542197 1.02993411 1.28455267 1.48680566 1.92885098 2.26823759 2.79286990 2.88060198 3.20038999 3.31567186 3.56791100 3.62057204 4.44587467 6.37202351 6.68717909 6.87189972 7.27001310 2 B1 -1.00044342 0.25349947 0.51066861 0.82878518 1.33874120 1.57586291 2.67118396 2.94443706 3.40121866 3.69537785 4.38708678 5.58830159 5.79347881 6.98595817 8.59511847 9.73059079 3 B2 -1.00044342 0.25349947 0.51066861 0.82878518 1.33874120 1.57586291 2.67118396 2.94443706 3.40121866 3.69537785 4.38708678 5.58830159 5.79347881 6.98595817 8.59511847 9.73059079 4 A2 0.82542197 1.92885098 3.20038999 3.62057204 6.68717909 7.27001310 E(LUMO) : 0.25349947 au (symmetry 3) - E(HOMO) : -0.46983094 au (symmetry 1) ------------------------------------------ gap : 0.72333041 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.384 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -110.664897006032 @ Nuclear repulsion: 40.000000000000 @ Electronic energy: -150.664897006032 @ Final gradient norm: 0.000000996491 Date and time (Linux) : Wed Oct 9 15:10:00 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0018 0.9766 -0.0919 0.0574 -0.0249 0.1085 -0.0271 2 C :s -0.0059 -0.0462 0.6672 -0.3391 -0.6568 0.2665 0.1620 3 C :s -0.0040 0.0088 -0.0723 0.0789 0.0139 -0.3747 0.3486 4 C :s 0.0036 0.0140 -0.2180 0.1862 -0.2897 3.7273 -2.0363 5 C :pz 0.0026 0.0781 0.6852 -0.6746 0.7490 0.2117 -0.3884 6 C :pz -0.0188 -0.0974 -0.1752 0.2768 -0.2100 0.0813 -0.3511 7 C :pz -0.0010 -0.0275 -0.2110 0.2215 -0.0979 1.5469 1.7258 8 C :dxx 0.0013 0.0004 -0.0015 0.0017 -0.0006 -0.0569 0.0852 9 C :dyy 0.0013 0.0004 -0.0015 0.0017 -0.0006 -0.0569 0.0852 10 C :dzz -0.0003 0.0082 0.0405 -0.0309 0.0176 -0.0443 0.0764 11 C :dxx -0.0017 -0.0032 0.0171 -0.0083 0.0100 -0.3075 0.4883 12 C :dyy -0.0017 -0.0032 0.0171 -0.0083 0.0100 -0.3075 0.4883 13 C :dzz -0.0038 -0.0088 0.0222 0.0132 0.0114 -0.1936 0.7079 14 C :fxxz 0.0022 0.0056 -0.0013 -0.0067 0.0086 -0.0068 0.0301 15 C :fyyz 0.0022 0.0056 -0.0013 -0.0067 0.0086 -0.0068 0.0301 16 C :fzzz 0.0014 0.0062 0.0033 -0.0085 0.0090 0.0098 0.0561 17 O :s 0.9922 -0.0347 -0.0800 0.0523 -0.0160 -0.0187 0.0575 18 O :s -0.0143 -0.0253 0.7551 0.3841 0.2291 -0.2869 0.0558 19 O :s 0.0140 0.0066 -0.0466 0.0103 -0.0053 0.2405 0.0376 20 O :s 0.0136 0.0526 -0.4411 0.2905 0.0279 -3.5327 -1.4400 21 O :pz -0.0263 -0.0394 -0.4506 1.0691 -0.0878 -0.1861 0.1268 22 O :pz 0.0241 0.0161 0.1358 -0.1506 0.0465 0.0177 -0.3790 23 O :pz 0.0061 0.0046 0.2367 -0.2180 0.0931 -0.0018 -0.4980 24 O :dxx -0.0001 -0.0006 -0.0006 0.0054 -0.0035 0.0230 0.0022 25 O :dyy -0.0001 -0.0006 -0.0006 0.0054 -0.0035 0.0230 0.0022 26 O :dzz 0.0035 0.0071 0.0191 -0.0196 0.0127 0.0212 0.0014 27 O :dxx 0.0023 0.0036 -0.0054 0.0018 0.0001 0.2101 0.0320 28 O :dyy 0.0023 0.0036 -0.0054 0.0018 0.0001 0.2101 0.0320 29 O :dzz 0.0008 0.0026 0.0038 0.0022 0.0053 0.2212 0.1608 30 O :fxxz -0.0005 0.0028 0.0016 -0.0038 0.0051 -0.0007 0.0130 31 O :fyyz -0.0005 0.0028 0.0016 -0.0038 0.0051 -0.0007 0.0130 Orbital 8 9 10 11 12 13 14 1 C :s 0.2073 0.0000 0.1759 -0.3657 0.2910 0.0000 -0.3060 2 C :s 1.0610 0.0000 0.9081 -2.1155 0.9763 0.0000 -0.7540 3 C :s 0.6736 0.0000 -1.3729 1.0777 2.0747 -0.0000 -5.6700 4 C :s -1.7735 -0.0000 3.0841 -2.2018 -0.0594 0.0000 0.6285 5 C :pz 0.5602 -0.0000 0.1573 0.3470 1.4744 0.0000 -0.2023 6 C :pz -2.0454 0.0000 -0.3903 0.7323 -2.3825 0.0000 0.3667 7 C :pz -0.8695 0.0000 1.8589 0.5826 0.4487 0.0000 0.0341 8 C :dxx 0.0347 0.0000 -0.1068 0.2311 0.1157 -0.0162 -0.2231 9 C :dyy 0.0347 -0.0000 -0.1068 0.2311 0.1157 0.0162 -0.2231 10 C :dzz -0.0771 0.0000 0.0082 0.2781 0.1551 0.0000 0.0471 11 C :dxx 0.3976 -0.5188 -0.7606 1.1505 1.6633 -0.4194 -1.6977 12 C :dyy 0.3976 0.5188 -0.7606 1.1505 1.6633 0.4194 -1.6977 13 C :dzz -0.0099 0.0000 0.5041 2.0644 0.2236 0.0000 -0.3632 14 C :fxxz 0.1064 -0.0452 0.0177 0.0233 0.0997 -0.0751 0.0046 15 C :fyyz 0.1064 0.0452 0.0177 0.0233 0.0997 0.0751 0.0046 16 C :fzzz 0.0458 -0.0000 0.1386 0.0796 0.0638 0.0000 0.2317 17 O :s 0.1558 -0.0000 -0.0364 -0.0997 0.5889 -0.0000 -0.3456 18 O :s 0.4095 -0.0000 0.2870 -0.3434 2.2697 -0.0000 -1.3757 19 O :s 0.1835 0.0000 0.3340 -0.4501 1.3828 0.0000 -1.3247 20 O :s -0.0486 -0.0000 -4.8927 -1.5316 -12.7754 -0.0000 11.0544 21 O :pz -0.2844 0.0000 0.0457 -0.0713 0.1359 0.0000 -0.7930 22 O :pz -0.6809 -0.0000 -0.5662 -0.7049 0.6223 -0.0000 -0.5244 23 O :pz 2.6726 0.0000 -1.2617 -0.0269 3.2064 0.0000 -4.4236 24 O :dxx -0.0090 -0.0156 0.0347 -0.0377 0.0797 0.0001 -0.1048 25 O :dyy -0.0090 0.0156 0.0347 -0.0377 0.0797 -0.0001 -0.1048 26 O :dzz 0.0191 0.0000 0.0603 0.0101 0.0553 0.0000 -0.0105 27 O :dxx 0.0858 0.0360 0.3126 -0.3362 1.1057 0.6950 -1.3001 28 O :dyy 0.0858 -0.0360 0.3126 -0.3362 1.1057 -0.6950 -1.3001 29 O :dzz -0.1726 0.0000 0.7049 -0.0904 1.0709 0.0000 0.9147 30 O :fxxz 0.0556 -0.0071 0.0161 0.0461 -0.0216 -0.0386 -0.0469 31 O :fyyz 0.0556 0.0071 0.0161 0.0461 -0.0216 0.0386 -0.0469 32 O :fzzz 0.0824 0.0000 -0.0103 -0.0049 0.0073 0.0000 -0.1975 Orbital 15 1 C :s -0.3910 2 C :s -1.2454 3 C :s 2.2595 4 C :s -1.0970 5 C :pz 0.1015 6 C :pz 1.7412 7 C :pz -1.2118 8 C :dxx -0.0585 9 C :dyy -0.0585 10 C :dzz 0.3525 11 C :dxx 0.1600 12 C :dyy 0.1600 13 C :dzz -0.6747 14 C :fxxz -0.2825 15 C :fyyz -0.2825 16 C :fzzz -0.4322 17 O :s 0.1659 18 O :s 1.2244 19 O :s -1.0568 20 O :s 4.9695 21 O :pz -1.0217 22 O :pz 3.1862 23 O :pz 0.2003 24 O :dxx -0.0957 25 O :dyy -0.0957 26 O :dzz -0.1347 27 O :dxx -0.7788 28 O :dyy -0.7788 29 O :dzz -1.4615 30 O :fxxz -0.1121 31 O :fyyz -0.1121 32 O :fzzz -0.0880 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.7958 -0.1411 -0.3823 0.0481 0.0920 -2.3557 -2.6047 2 C :px -0.2251 0.4186 -2.3659 -0.3228 2.9447 6.8936 2.4266 3 C :px -0.2353 -1.5729 -0.2397 -1.7617 0.5122 0.6272 -0.0813 4 C :dxz 0.0720 0.0506 -0.1632 -0.1269 0.2012 0.4933 0.3997 5 C :dxz 0.0502 -0.1545 -0.3898 -1.2377 2.3095 0.8777 -0.8278 6 C :fxxx 0.0042 -0.0440 0.1270 -0.0181 -0.1117 -0.4219 -0.2899 7 C :fxyy 0.0042 -0.0440 0.1270 -0.0181 -0.1117 -0.4219 -0.2899 8 C :fxzz 0.0232 -0.0484 0.0675 -0.1298 0.0918 -0.2613 -0.3257 9 O :px 0.8866 0.3437 0.1338 -0.5470 -0.0648 -0.0665 1.0901 10 O :px -0.1591 -0.0798 0.2725 0.0988 -2.6461 -0.9419 -1.0840 11 O :px -0.2047 0.6891 2.1179 2.9498 -1.8053 -1.8521 1.2607 12 O :dxz -0.0369 0.0036 0.0040 0.0119 0.0376 0.1412 0.0601 13 O :dxz 0.0016 -0.0113 -0.2718 -0.3396 0.2712 1.1353 -1.1569 14 O :fxxx 0.0007 0.0080 0.0068 0.0237 0.1064 0.0167 0.1116 15 O :fxyy 0.0007 0.0080 0.0068 0.0237 0.1064 0.0167 0.1116 16 O :fxzz 0.0089 -0.0001 0.0523 0.0266 0.0790 -0.1583 0.0177 Orbital 8 9 10 11 1 C :px -0.0000 0.2176 -0.9339 0.5023 2 C :px 0.0000 -0.5500 -6.1166 0.1199 3 C :px 0.0000 -0.4284 0.5656 -0.1426 4 C :dxz -0.0000 0.1530 -0.6188 -0.1489 5 C :dxz -0.0000 -1.3702 -1.0123 0.7950 6 C :fxxx -0.2032 0.0503 0.8324 0.2601 7 C :fxyy 0.6097 0.0503 0.8324 0.2601 8 C :fxzz -0.0000 -1.0204 0.3952 -0.1066 9 O :px -0.0000 -0.9602 -0.4825 4.1680 10 O :px 0.0000 2.9963 2.4947 -6.6037 11 O :px 0.0000 0.9297 1.3150 -1.4401 12 O :dxz 0.0000 -0.1127 -0.0356 0.0534 13 O :dxz -0.0000 0.2443 -0.8875 0.8180 14 O :fxxx -0.0022 -0.0694 -0.0680 0.3504 15 O :fxyy 0.0067 -0.0694 -0.0680 0.3504 16 O :fxzz -0.0000 -0.1296 0.0508 0.5271 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.7958 -0.1411 -0.3823 0.0481 0.0920 -2.3557 -2.6047 2 C :py -0.2251 0.4186 -2.3659 -0.3228 2.9447 6.8936 2.4266 3 C :py -0.2353 -1.5729 -0.2397 -1.7617 0.5122 0.6272 -0.0813 4 C :dyz 0.0720 0.0506 -0.1632 -0.1269 0.2012 0.4933 0.3997 5 C :dyz 0.0502 -0.1545 -0.3898 -1.2377 2.3095 0.8777 -0.8278 6 C :fxxy 0.0042 -0.0440 0.1270 -0.0181 -0.1117 -0.4219 -0.2899 7 C :fyyy 0.0042 -0.0440 0.1270 -0.0181 -0.1117 -0.4219 -0.2899 8 C :fyzz 0.0232 -0.0484 0.0675 -0.1298 0.0918 -0.2613 -0.3257 9 O :py 0.8866 0.3437 0.1338 -0.5470 -0.0648 -0.0665 1.0901 10 O :py -0.1591 -0.0798 0.2725 0.0988 -2.6461 -0.9419 -1.0840 11 O :py -0.2047 0.6891 2.1179 2.9498 -1.8053 -1.8521 1.2607 12 O :dyz -0.0369 0.0036 0.0040 0.0119 0.0376 0.1412 0.0601 13 O :dyz 0.0016 -0.0113 -0.2718 -0.3396 0.2712 1.1353 -1.1569 14 O :fxxy 0.0007 0.0080 0.0068 0.0237 0.1064 0.0167 0.1116 15 O :fyyy 0.0007 0.0080 0.0068 0.0237 0.1064 0.0167 0.1116 16 O :fyzz 0.0089 -0.0001 0.0523 0.0266 0.0790 -0.1583 0.0177 Orbital 8 9 10 11 1 C :py -0.0000 0.2176 -0.9339 0.5023 2 C :py 0.0000 -0.5500 -6.1166 0.1199 3 C :py 0.0000 -0.4284 0.5656 -0.1426 4 C :dyz 0.0000 0.1530 -0.6188 -0.1489 5 C :dyz 0.0000 -1.3702 -1.0123 0.7950 6 C :fxxy 0.6097 0.0503 0.8324 0.2601 7 C :fyyy -0.2032 0.0503 0.8324 0.2601 8 C :fyzz -0.0000 -1.0204 0.3952 -0.1066 9 O :py -0.0000 -0.9602 -0.4825 4.1680 10 O :py -0.0000 2.9963 2.4947 -6.6037 11 O :py -0.0000 0.9297 1.3150 -1.4401 12 O :dyz 0.0000 -0.1127 -0.0356 0.0534 13 O :dyz 0.0000 0.2443 -0.8875 0.8180 14 O :fxxy 0.0067 -0.0694 -0.0680 0.3504 15 O :fyyy -0.0022 -0.0694 -0.0680 0.3504 16 O :fyzz -0.0000 -0.1296 0.0508 0.5271 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0001 -0.0323 -0.7697 -0.9869 -0.3860 -1.3161 2 C :dxy 1.0377 -0.8389 0.6366 -0.3353 -0.3704 -0.1941 3 C :fxyz 0.0904 -0.1502 0.8188 -1.3805 -0.2932 -1.0192 4 O :dxy 0.0313 0.0001 -0.0508 -0.0509 -1.0193 0.6547 5 O :dxy -0.0720 1.3899 -0.4136 1.5002 1.0970 0.9822 6 O :fxyz 0.0143 -0.0771 0.1508 -0.1224 -0.6966 -1.3970 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:10:00 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6687 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3185 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -110.9638673502249162 Iter. 1: Coupled cluster CC2 energy : -110.9638550712857352 Iter. 2: Coupled cluster CC2 energy : -110.9649436277388475 Iter. 3: Coupled cluster CC2 energy : -110.9650277143012005 Iter. 4: Coupled cluster CC2 energy : -110.9649951913627461 Iter. 5: Coupled cluster CC2 energy : -110.9649959282739076 Iter. 6: Coupled cluster CC2 energy : -110.9649967270000275 Iter. 7: Coupled cluster CC2 energy : -110.9649967075818893 Iter. 8: Coupled cluster CC2 energy : -110.9649966960518981 Iter. 9: Coupled cluster CC2 energy : -110.9649966985582950 CC2 energy converged to within 0.10D-07 is -110.964996698558 Final 2-norm of the CC vector function: 1.71405957D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.6648970060 Total MP2 energy: -110.9638673502 Total CC2 energy: -110.9649966986 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4657653173 12.6741189998 2 0.5640395231 15.3482961725 3 0.6818429051 18.5538892625 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.499231381293598 @@ 1 2 -110.400957175465763 @@ 1 3 -110.283153793422557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2326 % Double Excitation Contribution : 2.7674 % ||T1||/||T2|| : 5.9274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.981163 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.060854 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.070639 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.036181 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.048747 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.048747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.033271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0853 % Double Excitation Contribution : 1.9147 % ||T1||/||T2|| : 7.1574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.976212 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.087355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198076 Printed all double excitations greater than 0.027674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1545 % Double Excitation Contribution : 3.8455 % ||T1||/||T2|| : 5.0004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.965068 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.066194 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.059571 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.044642 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.050716 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.052745 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.050716 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.052745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196117 Printed all double excitations greater than 0.039220 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4380558679 11.9201065269 2 0.4919113102 13.3855876603 3 0.6455425531 17.5661064371 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.526940830656940 @@ 1 2 -110.473085388314601 @@ 1 3 -110.319454145428850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3737 % Double Excitation Contribution (+/-): 0.1505 % / 0.4759 % ||T1||/||T2|| : 12.5960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.929180 | | 1 1 | 2 3 | 56 | | -0.333679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.028070 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.018540 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.016327 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.021526 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.021526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5332 % Double Excitation Contribution (+/-): 0.0967 % / 0.3701 % ||T1||/||T2|| : 14.6026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.338116 | | 1 1 | 2 3 | 56 | | 0.929589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.032099 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.019083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199533 Printed all double excitations greater than 0.013664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8413 % Double Excitation Contribution (+/-): 0.3912 % / 0.7675 % ||T1||/||T2|| : 9.2362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.972426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.028278 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.024504 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (+) 3514 | -0.022271 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.025393 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.024504 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (+) 4879 | -0.022271 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.025393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021528 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4417795296 12.0214325153 2 0.6458159566 17.5735461236 3 0.6698494855 18.2275317135 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.523217168985241 @@ 2 2 -110.319180741971067 @@ 2 3 -110.295147213030290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9358 % Double Excitation Contribution : 3.0642 % ||T1||/||T2|| : 5.6245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.980244 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.072373 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.094604 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.039361 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.035259 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.036187 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.036128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8597 % Double Excitation Contribution : 2.1403 % ||T1||/||T2|| : 6.7618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.968205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.049455 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.037327 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.035988 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.030011 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.032626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197848 Printed all double excitations greater than 0.029259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9718 % Double Excitation Contribution : 4.0282 % ||T1||/||T2|| : 4.8811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.955781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.046651 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.061998 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.056800 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.062361 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.051789 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.053428 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.055228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195930 Printed all double excitations greater than 0.040141 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3904487441 10.6246507902 2 0.5843697927 15.9015109512 3 0.6564990156 17.8642469476 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.574547954451987 @@ 2 2 -110.380626905810331 @@ 2 3 -110.308497682935680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5127 % Double Excitation Contribution (+/-): 0.0975 % / 0.3898 % ||T1||/||T2|| : 14.2904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.950730 | | 2 1 | 2 3 | 32 | | 0.230708 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.016652 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028824 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.015156 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.016276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4096 % Double Excitation Contribution (+/-): 0.1352 % / 0.4552 % ||T1||/||T2|| : 12.9758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.265072 | | 2 1 | 2 3 | 32 | | 0.921662 | | 2 1 | 3 3 | 33 | | -0.251924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.016155 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.023945 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.021327 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.015731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6372 % Double Excitation Contribution (+/-): 0.4108 % / 0.9520 % ||T1||/||T2|| : 8.5076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.951668 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.024239 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (+) 1749 | -0.025041 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027034 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.029956 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.026418 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.026062 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (+) 1764 | -0.024139 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023348 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4417795296 12.0214325153 2 0.6458159566 17.5735461236 3 0.6698494855 18.2275317135 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.523217168985241 @@ 3 2 -110.319180741971138 @@ 3 3 -110.295147213030290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9358 % Double Excitation Contribution : 3.0642 % ||T1||/||T2|| : 5.6245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.980244 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.072373 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.094604 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.039361 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.035259 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.036128 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.036187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8597 % Double Excitation Contribution : 2.1403 % ||T1||/||T2|| : 6.7618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.968205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.037327 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.049455 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.035988 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.030011 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.032626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197848 Printed all double excitations greater than 0.029259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9718 % Double Excitation Contribution : 4.0282 % ||T1||/||T2|| : 4.8811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.955781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.046651 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.053428 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.055228 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.061998 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.056800 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.062361 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.051789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195930 Printed all double excitations greater than 0.040141 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3904487441 10.6246507902 2 0.5843697927 15.9015109512 3 0.6564990156 17.8642469476 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.574547954451987 @@ 3 2 -110.380626905810388 @@ 3 3 -110.308497682935680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5127 % Double Excitation Contribution (+/-): 0.0975 % / 0.3898 % ||T1||/||T2|| : 14.2904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.950730 | | 3 1 | 2 3 | 32 | | 0.230708 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.016652 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028824 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.016276 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.015156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4096 % Double Excitation Contribution (+/-): 0.1352 % / 0.4552 % ||T1||/||T2|| : 12.9758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.265072 | | 3 1 | 2 3 | 32 | | 0.921662 | | 3 1 | 3 3 | 33 | | -0.251924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.016155 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.023945 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.021327 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.015731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6372 % Double Excitation Contribution (+/-): 0.4108 % / 0.9520 % ||T1||/||T2|| : 8.5076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.951668 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.026062 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027076 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.024239 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (+) 1764 | -0.025041 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027034 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.029956 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.026418 | | 3 2 2 1 | 12 15 1 2 | 30 30 | (+) 10080 | 0.024139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023348 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8943281546 24.3359070254 2 0.8953310701 24.3631977434 3 0.9077422943 24.7009243334 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.070668543928804 @@ 4 2 -110.069665628466765 @@ 4 3 -110.057254404272328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5547 % Double Excitation Contribution : 3.4453 % ||T1||/||T2|| : 5.2938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.673000 | | 3 2 | 1 1 | 19 | | 0.673000 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.039092 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.039092 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | -0.045086 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.045086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7099 % Double Excitation Contribution : 3.2901 % ||T1||/||T2|| : 5.4217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.673045 | | 3 2 | 1 1 | 19 | | 0.673045 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.044825 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.044825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9608 % Double Excitation Contribution : 3.0392 % ||T1||/||T2|| : 5.6483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.977954 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.079964 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.051572 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.041331 | | 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | -0.036675 | | 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | -0.047620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196937 Printed all double excitations greater than 0.034867 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8573163801 23.3287654093 2 0.8954173506 24.3655455565 3 0.8979682536 24.4349591574 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.107680318423320 @@ 4 2 -110.069579347921120 @@ 4 3 -110.067028444947297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3565 % Double Excitation Contribution (+/-): 0.1838 % / 0.4597 % ||T1||/||T2|| : 12.4256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.437814 | | 3 2 | 1 1 | 19 | | 0.437814 | | 4 1 | 1 3 | 13 | | 0.742997 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.016142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7725 % Double Excitation Contribution (+/-): 0.3563 % / 0.8712 % ||T1||/||T2|| : 8.9704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.679887 | | 3 2 | 1 1 | 19 | | -0.679887 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.022631 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.022631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1251 % Double Excitation Contribution (+/-): 0.2254 % / 0.6495 % ||T1||/||T2|| : 10.6439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.504793 | | 3 2 | 1 1 | 19 | | -0.504793 | | 4 1 | 1 3 | 13 | | 0.669248 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.004466 | | 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | 0.003786 | | 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.003813 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | -0.004466 | | 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1483 | -0.003786 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.009180 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.006216 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.009180 | | 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.003813 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | -0.006216 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | -0.003970 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.005517 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.004212 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.004368 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (+) 73 | -0.004499 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | 0.004986 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.004766 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.012112 | | 1 2 3 1 | 23 1 1 3 | 74 31 | (+) 2414 | 0.004532 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (+) 2491 | 0.003852 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.006874 | | 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.009018 | | 1 2 3 1 | 23 3 1 3 | 74 33 | (+) 2570 | -0.004343 | | 1 2 3 1 | 22 5 1 3 | 73 35 | (+) 2725 | 0.004061 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (+) 3511 | -0.004499 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | -0.004986 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.012112 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (+) 3542 | 0.003852 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.006874 | | 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.009018 | | 3 1 1 2 | 5 1 3 1 | 35 46 | (+) 3545 | 0.004061 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.004766 | | 3 1 1 2 | 1 2 3 1 | 31 47 | (+) 3619 | 0.004532 | | 3 1 1 2 | 3 2 3 1 | 33 47 | (+) 3621 | -0.004343 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.005517 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | -0.003970 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.004212 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | 0.004368 | | 4 1 2 2 | 4 1 1 1 | 49 46 | (-) 3559 | -0.003839 | | 1 1 3 2 | 22 10 1 1 | 73 55 | (-) 4285 | -0.003839 | | 4 1 1 1 | 4 3 1 2 | 4 30 | (-) 7480 | 0.004522 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.009088 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.009807 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.011318 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.012609 | | 4 1 1 1 | 6 16 3 2 | 18 43 | (-) 8118 | -0.004322 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.012140 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.011538 | | 4 1 1 1 | 3 24 1 3 | 3 78 | (-) 9783 | -0.004322 | | 4 1 1 1 | 5 24 1 3 | 5 78 | (+) 9785 | 0.003834 | | 4 1 1 1 | 5 24 1 3 | 5 78 | (-) 9785 | -0.003771 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.010964 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.010115 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.004790 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | -0.004371 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.012140 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.011538 | | 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.008226 | | 3 1 2 1 | 6 3 1 2 | 24 30 | (-) 7500 | -0.003751 | | 3 1 2 1 | 8 3 1 2 | 26 30 | (-) 7502 | 0.006312 | | 3 1 2 1 | 2 16 1 2 | 20 43 | (+) 8120 | 0.003834 | | 3 1 2 1 | 2 16 1 2 | 20 43 | (-) 8120 | -0.003771 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004802 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | -0.004453 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.004423 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.010964 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.009826 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.010115 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (+) 8360 | 0.003783 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | -0.005328 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.005508 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.010912 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.016830 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.004049 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.003865 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.003751 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.004328 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.006716 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.008928 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.003992 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004100 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004802 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.004453 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.004423 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.012516 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.015085 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.008490 | | 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | 0.009187 | | 2 1 3 1 | 15 2 1 2 | 48 29 | (-) 7476 | -0.005728 | | 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.008226 | | 2 1 3 1 | 6 3 1 2 | 39 30 | (-) 7515 | -0.003751 | | 2 1 3 1 | 8 3 1 2 | 41 30 | (-) 7517 | 0.006312 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | -0.005328 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.005508 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.010912 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.016830 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | 0.004049 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.003865 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.003751 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.004328 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.006716 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.008928 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.003992 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004100 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.005915 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.004790 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | -0.004371 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.009088 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.009807 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.011318 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.012609 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (+) 10025 | 0.003783 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.009826 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.005915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.003742 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -110.9649966985582950 Iter. 1: Coupled cluster CCSD energy : -110.9725234010287238 Iter. 2: Coupled cluster CCSD energy : -110.9762834868185735 Iter. 3: Coupled cluster CCSD energy : -110.9761984200038967 Iter. 4: Coupled cluster CCSD energy : -110.9761792819170552 Iter. 5: Coupled cluster CCSD energy : -110.9761832550018426 Iter. 6: Coupled cluster CCSD energy : -110.9761824430162136 Iter. 7: Coupled cluster CCSD energy : -110.9761824437364339 CCSD energy converged to within 0.10D-07 is -110.976182443736 Final 2-norm of the CC vector function: 5.67570265D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.6648970060 Total RSTAR energy: -110.9649966986 Total CCSD energy: -110.9761824437 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4640515225 12.6274842727 2 0.5590870628 15.2135328724 3 0.6869940386 18.6940587355 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.512130921209604 @@ 1 2 -110.417095380945028 @@ 1 3 -110.289188405091252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1495 % Double Excitation Contribution : 3.8505 % ||T1||/||T2|| : 4.9970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.975600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.066002 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.089146 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.044395 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.044741 | | 1 1 1 1 | 6 1 3 3 | 60 55 | 1825 | 0.039673 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.053309 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.053309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7792 % Double Excitation Contribution : 3.2208 % ||T1||/||T2|| : 5.4816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.970108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.044453 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.118493 | | 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | 0.042727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196753 Printed all double excitations greater than 0.035893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8932 % Double Excitation Contribution : 4.1068 % ||T1||/||T2|| : 4.8322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.963369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.062670 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.063502 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.051978 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.043810 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.049190 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.043810 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.049190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.040531 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4375972287 11.9076263190 2 0.4913730114 13.3709398024 3 0.6481674619 17.6375338386 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.538585215050730 @@ 1 2 -110.484809432381127 @@ 1 3 -110.328014981819763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1748 % Double Excitation Contribution (+/-): 0.1468 % / 0.6784 % ||T1||/||T2|| : 10.9628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.933692 | | 1 1 | 2 3 | 56 | | -0.317844 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.034683 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.020106 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.019785 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024647 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3425 % Double Excitation Contribution (+/-): 0.0910 % / 0.5665 % ||T1||/||T2|| : 12.2918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.320863 | | 1 1 | 2 3 | 56 | | 0.934512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.041357 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.024229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8189 % Double Excitation Contribution (+/-): 0.3556 % / 0.8255 % ||T1||/||T2|| : 9.1471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.970284 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.025864 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.024144 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.025890 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.022498 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.024666 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.022498 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.024666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021735 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4377866080 11.9127795935 2 0.6441010273 17.5268805245 3 0.6745417906 18.3552158299 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.538395835692114 @@ 2 2 -110.332081416412692 @@ 2 3 -110.301640653127436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4147 % Double Excitation Contribution : 4.5853 % ||T1||/||T2|| : 4.5617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.972337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.083451 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.123330 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.045970 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.045844 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.051876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.195361 Printed all double excitations greater than 0.042826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9302 % Double Excitation Contribution : 3.0698 % ||T1||/||T2|| : 5.6192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.964933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.062651 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.043930 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.041194 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.037421 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.043715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6863 % Double Excitation Contribution : 4.3137 % ||T1||/||T2|| : 4.7098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.953234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.059657 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.058310 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.054790 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.057455 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.050056 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.047040 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.051473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041539 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3892836089 10.5929458489 2 0.5821468770 15.8410223378 3 0.6602079874 17.9651732046 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.586898834819181 @@ 2 2 -110.394035566693844 @@ 2 3 -110.315974456299713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2872 % Double Excitation Contribution (+/-): 0.0927 % / 0.6201 % ||T1||/||T2|| : 11.8020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.951024 | | 2 1 | 2 3 | 32 | | 0.225338 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.022957 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.039891 | | 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018509 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.017068 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.019025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1234 % Double Excitation Contribution (+/-): 0.1338 % / 0.7428 % ||T1||/||T2|| : 10.6335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.257989 | | 2 1 | 2 3 | 32 | | 0.922130 | | 2 1 | 3 3 | 33 | | -0.252290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.019113 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.032673 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.031288 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.019970 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.020793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6080 % Double Excitation Contribution (+/-): 0.3463 % / 1.0457 % ||T1||/||T2|| : 8.4167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.946807 | | 2 1 | 3 2 | 18 | | -0.207205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.028554 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.025139 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.027798 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.026064 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.025492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023596 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4377866080 11.9127795935 2 0.6441010273 17.5268805245 3 0.6745417906 18.3552158299 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.538395835692114 @@ 3 2 -110.332081416412791 @@ 3 3 -110.301640653127436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4147 % Double Excitation Contribution : 4.5853 % ||T1||/||T2|| : 4.5617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.972337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.083451 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.123330 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.045970 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.045844 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.051876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.195361 Printed all double excitations greater than 0.042826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9302 % Double Excitation Contribution : 3.0698 % ||T1||/||T2|| : 5.6192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.964933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.043930 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.062651 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.041194 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.037421 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.043715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6863 % Double Excitation Contribution : 4.3137 % ||T1||/||T2|| : 4.7098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.953234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.059657 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.047040 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.051473 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.058310 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.054790 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.057455 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.050056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041539 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3892836089 10.5929458489 2 0.5821468770 15.8410223378 3 0.6602079874 17.9651732046 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.586898834819181 @@ 3 2 -110.394035566693930 @@ 3 3 -110.315974456299713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2872 % Double Excitation Contribution (+/-): 0.0927 % / 0.6201 % ||T1||/||T2|| : 11.8020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.951024 | | 3 1 | 2 3 | 32 | | 0.225338 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.022957 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.039891 | | 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018509 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.019025 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.017068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1234 % Double Excitation Contribution (+/-): 0.1338 % / 0.7428 % ||T1||/||T2|| : 10.6335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.257989 | | 3 1 | 2 3 | 32 | | 0.922130 | | 3 1 | 3 3 | 33 | | -0.252290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.019113 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.032673 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.031288 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.019970 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.020793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6080 % Double Excitation Contribution (+/-): 0.3463 % / 1.0457 % ||T1||/||T2|| : 8.4167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.946807 | | 3 1 | 3 2 | 18 | | -0.207205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.028554 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.025492 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.025139 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.027798 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.026064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023596 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8852787995 24.0896615452 2 0.8934284294 24.3114242554 3 0.8977920428 24.4301642184 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.090903644270426 @@ 4 2 -110.082754014377542 @@ 4 3 -110.078390400896225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2202 % Double Excitation Contribution : 10.7798 % ||T1||/||T2|| : 2.8769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.535941 | | 3 2 | 1 1 | 19 | | 0.535941 | | 4 1 | 1 3 | 13 | | -0.520689 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.180820 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.103059 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.088648 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.103059 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.088648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.188913 Printed all double excitations greater than 0.065665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5996 % Double Excitation Contribution : 4.4004 % ||T1||/||T2|| : 4.6610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.668207 | | 3 2 | 1 1 | 19 | | 0.668207 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.048569 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.048569 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.052590 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.052590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.195550 Printed all double excitations greater than 0.041954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2858 % Double Excitation Contribution : 4.7142 % ||T1||/||T2|| : 4.4958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.358201 | | 3 2 | 1 1 | 19 | | 0.358201 | | 4 1 | 1 3 | 13 | | 0.827875 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.079994 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.062074 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.057138 | | 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | -0.054330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195229 Printed all double excitations greater than 0.043424 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8553728007 23.2758779226 2 0.8877353924 24.1565088384 3 0.8930725962 24.3017415420 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.120809643034661 @@ 4 2 -110.088447051371929 @@ 4 3 -110.083109847557552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1817 % Double Excitation Contribution (+/-): 0.1741 % / 0.6442 % ||T1||/||T2|| : 11.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.417667 | | 3 2 | 1 1 | 19 | | 0.417667 | | 4 1 | 1 3 | 13 | | 0.765696 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.019963 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.026654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5626 % Double Excitation Contribution (+/-): 0.3183 % / 2.1191 % ||T1||/||T2|| : 6.3267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.671864 | | 3 2 | 1 1 | 19 | | -0.671864 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.072625 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.042403 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.034655 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.042403 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.034655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6858 % Double Excitation Contribution (+/-): 0.2100 % / 1.1042 % ||T1||/||T2|| : 8.6655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.520020 | | 3 2 | 1 1 | 19 | | -0.520020 | | 4 1 | 1 3 | 13 | | 0.637894 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.025946 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.025946 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.024403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022928 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -110.9761824437364339 Iter. 1: Coupled cluster CC3 energy : -110.9837075402176652 Iter. 2: Coupled cluster CC3 energy : -110.9838633117245905 Iter. 3: Coupled cluster CC3 energy : -110.9839946066372818 Iter. 4: Coupled cluster CC3 energy : -110.9840074168886019 Iter. 5: Coupled cluster CC3 energy : -110.9840039934171472 Iter. 6: Coupled cluster CC3 energy : -110.9840043290669627 Iter. 7: Coupled cluster CC3 energy : -110.9840043590767493 Iter. 8: Coupled cluster CC3 energy : -110.9840043496977131 CC3 energy converged to within 0.10D-07 is -110.984004349698 Final 2-norm of the CC vector function: 4.95102918D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.6648970060 Total RSTAR energy: -110.9761824437 Total CC3 energy: -110.9840043497 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.686994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4631822146 12.6038292005 2 0.5577995595 15.1784981250 3 0.6855725719 18.6553786573 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.520822135104609 @@ 1 2 -110.426204790222400 @@ 1 3 -110.298431777816688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3736 % Double Excitation Contribution : 4.6264 % ||T1||/||T2|| : 4.5404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.971679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.076063 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.097009 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.046404 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.048711 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.059993 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.059993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3939 % Double Excitation Contribution : 3.6061 % ||T1||/||T2|| : 5.1702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.968832 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.046668 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.124852 | | 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | 0.043423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196361 Printed all double excitations greater than 0.037980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6715 % Double Excitation Contribution : 5.3285 % ||T1||/||T2|| : 4.2151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.956563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.076175 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.070483 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.067044 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.054014 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.055719 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.054014 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.055719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194599 Printed all double excitations greater than 0.046167 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= 0.685573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463182 12.603820 2 0.557799 15.178491 3 0.685570 18.655307 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -110.298434408801768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3736 % Double Excitation Contribution : 4.6264 % ||T1||/||T2|| : 4.5404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.971679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.076063 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.097009 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.046404 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.048711 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.059993 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.059993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3939 % Double Excitation Contribution : 3.6061 % ||T1||/||T2|| : 5.1702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.968831 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.046669 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.124852 | | 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | 0.043423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196361 Printed all double excitations greater than 0.037980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6715 % Double Excitation Contribution : 5.3285 % ||T1||/||T2|| : 4.2151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.956563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.076175 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.070483 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.067044 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.054014 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.055719 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.054014 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.055719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194599 Printed all double excitations greater than 0.046167 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= 0.557799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463227 12.605053 2 0.557832 15.179379 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -110.426172421364953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4070 % Double Excitation Contribution : 4.5930 % ||T1||/||T2|| : 4.5577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.971854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.075561 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.096637 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.046332 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.048566 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.059732 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.059732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195353 Printed all double excitations greater than 0.042863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4091 % Double Excitation Contribution : 3.5909 % ||T1||/||T2|| : 5.1815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.968898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.046570 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.124582 | | 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | 0.043428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196376 Printed all double excitations greater than 0.037899 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.463227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463260 12.605941 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -110.520744544016949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4300 % Double Excitation Contribution : 4.5700 % ||T1||/||T2|| : 4.5697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.971974 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.075220 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.096377 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.046281 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.048459 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.059557 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.059557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195377 Printed all double excitations greater than 0.042755 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.648167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4373681094 11.9013916651 2 0.4919244118 13.3859441720 3 0.6479967379 17.6328882031 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.546636240331793 @@ 1 2 -110.492079937888306 @@ 1 3 -110.336007611748443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0221 % Double Excitation Contribution (+/-): 0.1763 % / 0.8016 % ||T1||/||T2|| : 10.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.933107 | | 1 1 | 2 3 | 56 | | -0.317114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.038135 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.022253 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.020834 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027561 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2356 % Double Excitation Contribution (+/-): 0.1089 % / 0.6555 % ||T1||/||T2|| : 11.3937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.310425 | | 1 1 | 2 3 | 56 | | 0.937415 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.045373 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.024990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4637 % Double Excitation Contribution (+/-): 0.4808 % / 1.0555 % ||T1||/||T2|| : 8.0057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.968449 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.029807 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.030764 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.032736 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.027235 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.027708 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.027235 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.027708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024790 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= 0.647997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437368 11.901389 2 0.491924 13.385941 3 0.647996 17.632875 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 -110.336008088286775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0221 % Double Excitation Contribution (+/-): 0.1763 % / 0.8016 % ||T1||/||T2|| : 10.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.933107 | | 1 1 | 2 3 | 56 | | -0.317113 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.038135 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.022253 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.020834 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027561 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2356 % Double Excitation Contribution (+/-): 0.1089 % / 0.6555 % ||T1||/||T2|| : 11.3937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.310425 | | 1 1 | 2 3 | 56 | | 0.937415 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.045373 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.024990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4637 % Double Excitation Contribution (+/-): 0.4808 % / 1.0555 % ||T1||/||T2|| : 8.0057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.968449 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.029807 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.030764 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.032736 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.027235 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.027708 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.027235 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.027708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024790 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= 0.491924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437397 11.902184 2 0.491904 13.385385 Converged root to diff. 0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -110.492100480411466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0290 % Double Excitation Contribution (+/-): 0.1750 % / 0.7960 % ||T1||/||T2|| : 10.0988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.933152 | | 1 1 | 2 3 | 56 | | -0.317105 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.037937 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.022150 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.020794 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027436 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2407 % Double Excitation Contribution (+/-): 0.1081 % / 0.6512 % ||T1||/||T2|| : 11.4324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.310864 | | 1 1 | 2 3 | 56 | | 0.937301 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.045146 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.024960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017428 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437408 11.902475 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -110.546596425357677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0310 % Double Excitation Contribution (+/-): 0.1746 % / 0.7944 % ||T1||/||T2|| : 10.1094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.933174 | | 1 1 | 2 3 | 56 | | -0.317075 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.037883 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.022120 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.020783 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027401 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019687 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.674542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4370989338 11.8940670266 2 0.6434203297 17.5083577994 3 0.6733079909 18.3216424320 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.546905415853544 @@ 2 2 -110.340584020020117 @@ 2 3 -110.310696358799191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6830 % Double Excitation Contribution : 5.3170 % ||T1||/||T2|| : 4.2199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.968543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094227 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131989 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048463 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.048381 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.053059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.046117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4060 % Double Excitation Contribution : 3.5940 % ||T1||/||T2|| : 5.1792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.962610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.068991 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.048804 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.046749 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.040403 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.046615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4116 % Double Excitation Contribution : 5.5884 % ||T1||/||T2|| : 4.1102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.947191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.075497 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069881 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.061857 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.070578 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.057122 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.057598 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.058490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194331 Printed all double excitations greater than 0.047280 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= 0.673308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437099 11.894069 2 0.643421 17.508373 3 0.673307 18.321608 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -110.310697632556185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6830 % Double Excitation Contribution : 5.3170 % ||T1||/||T2|| : 4.2199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.968543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094227 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131989 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048463 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.048381 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.053059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.046117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4060 % Double Excitation Contribution : 3.5940 % ||T1||/||T2|| : 5.1792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.962610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.068990 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.048804 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.046749 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.040403 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.046615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4116 % Double Excitation Contribution : 5.5884 % ||T1||/||T2|| : 4.1102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.947190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.075497 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069880 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.061857 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.070578 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.057122 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.057598 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.058490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194331 Printed all double excitations greater than 0.047280 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= 0.643421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437107 11.894300 2 0.643441 17.508911 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -110.340563707775615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6900 % Double Excitation Contribution : 5.3100 % ||T1||/||T2|| : 4.2228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.968580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094116 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131901 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048439 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.048366 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.053056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194618 Printed all double excitations greater than 0.046087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4101 % Double Excitation Contribution : 3.5899 % ||T1||/||T2|| : 5.1822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.962632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.068948 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.048770 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.046696 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.040383 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.046599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196377 Printed all double excitations greater than 0.037894 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437155 11.895595 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -110.546849248446208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7376 % Double Excitation Contribution : 5.2624 % ||T1||/||T2|| : 4.2430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.968831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093332 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131321 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048303 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.048222 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.053010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194666 Printed all double excitations greater than 0.045880 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.660208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3895626271 10.6005383200 2 0.5817733685 15.8308586523 3 0.6592402645 17.9388401243 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.594441722593757 @@ 2 2 -110.402230981237835 @@ 2 3 -110.324764085187937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1798 % Double Excitation Contribution (+/-): 0.1081 % / 0.7121 % ||T1||/||T2|| : 10.9965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.950494 | | 2 1 | 2 3 | 32 | | 0.224761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025680 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042622 | | 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018938 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.018886 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.021131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9718 % Double Excitation Contribution (+/-): 0.1557 % / 0.8725 % ||T1||/||T2|| : 9.8110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.258183 | | 2 1 | 2 3 | 32 | | 0.921334 | | 2 1 | 3 3 | 33 | | -0.251989 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.021212 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.037110 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.033732 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.021441 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1869 % Double Excitation Contribution (+/-): 0.4596 % / 1.3535 % ||T1||/||T2|| : 7.3589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.944763 | | 2 1 | 3 2 | 18 | | -0.207462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.036122 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.028447 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.034191 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.029754 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.028516 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.029005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026930 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= 0.659240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389562 10.600526 2 0.581773 15.830853 3 0.659238 17.938766 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -110.324766796298832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1798 % Double Excitation Contribution (+/-): 0.1081 % / 0.7121 % ||T1||/||T2|| : 10.9965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.950494 | | 2 1 | 2 3 | 32 | | 0.224760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025680 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042622 | | 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018938 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.018886 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.021131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9718 % Double Excitation Contribution (+/-): 0.1557 % / 0.8725 % ||T1||/||T2|| : 9.8110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.258180 | | 2 1 | 2 3 | 32 | | 0.921334 | | 2 1 | 3 3 | 33 | | -0.251990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.021212 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.037110 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.033732 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.021441 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1869 % Double Excitation Contribution (+/-): 0.4596 % / 1.3535 % ||T1||/||T2|| : 7.3589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.944763 | | 2 1 | 3 2 | 18 | | -0.207462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.036122 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.028447 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.034191 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.029754 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.028516 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.029005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026930 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= 0.581773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389568 10.600680 2 0.581809 15.831835 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -110.402195111313375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1821 % Double Excitation Contribution (+/-): 0.1078 % / 0.7102 % ||T1||/||T2|| : 11.0118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.950516 | | 2 1 | 2 3 | 32 | | 0.224743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025619 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042563 | | 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018936 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.018846 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.021088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9746 % Double Excitation Contribution (+/-): 0.1553 % / 0.8701 % ||T1||/||T2|| : 9.8248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.258078 | | 2 1 | 2 3 | 32 | | 0.921383 | | 2 1 | 3 3 | 33 | | -0.251982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.021177 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.037029 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.033688 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.021417 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020252 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389586 10.601178 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -110.594418198995541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1880 % Double Excitation Contribution (+/-): 0.1070 % / 0.7050 % ||T1||/||T2|| : 11.0526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.950576 | | 2 1 | 2 3 | 32 | | 0.224704 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025436 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042385 | | 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018922 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.018751 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.020980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018022 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.674542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4370989338 11.8940670266 2 0.6434203297 17.5083577994 3 0.6733079909 18.3216424320 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.546905415853530 @@ 3 2 -110.340584020020060 @@ 3 3 -110.310696358799177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6830 % Double Excitation Contribution : 5.3170 % ||T1||/||T2|| : 4.2199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.968543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094227 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131989 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048463 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.048381 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.053059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.046117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4060 % Double Excitation Contribution : 3.5940 % ||T1||/||T2|| : 5.1792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.962610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.048804 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.068991 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.046749 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.040403 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.046615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4116 % Double Excitation Contribution : 5.5884 % ||T1||/||T2|| : 4.1102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.947191 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.075497 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.057598 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.058490 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069881 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.061857 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.070578 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.057122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194331 Printed all double excitations greater than 0.047280 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= 0.673308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437099 11.894069 2 0.643421 17.508373 3 0.673307 18.321608 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -110.310697632556170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6830 % Double Excitation Contribution : 5.3170 % ||T1||/||T2|| : 4.2199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.968543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094227 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131989 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048463 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.048381 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.053059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.046117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4060 % Double Excitation Contribution : 3.5940 % ||T1||/||T2|| : 5.1792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.962610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.048804 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.068990 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.046749 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.040403 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.046615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4116 % Double Excitation Contribution : 5.5884 % ||T1||/||T2|| : 4.1102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.947190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.075497 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.057598 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.058490 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069880 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.061857 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.070578 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.057122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194331 Printed all double excitations greater than 0.047280 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= 0.643421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437107 11.894300 2 0.643441 17.508911 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -110.340563707775544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6900 % Double Excitation Contribution : 5.3100 % ||T1||/||T2|| : 4.2228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.968580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094116 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131901 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048439 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.048366 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.053056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194618 Printed all double excitations greater than 0.046087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4101 % Double Excitation Contribution : 3.5899 % ||T1||/||T2|| : 5.1822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.962632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.048770 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.068948 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.046696 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.040383 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.046599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196377 Printed all double excitations greater than 0.037894 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437155 11.895595 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -110.546849248446193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7376 % Double Excitation Contribution : 5.2624 % ||T1||/||T2|| : 4.2430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.968831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093332 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131321 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048303 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.048222 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.053010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194666 Printed all double excitations greater than 0.045880 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.660208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3895626271 10.6005383200 2 0.5817733685 15.8308586523 3 0.6592402645 17.9388401243 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.594441722593757 @@ 3 2 -110.402230981237764 @@ 3 3 -110.324764085187923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1798 % Double Excitation Contribution (+/-): 0.1081 % / 0.7121 % ||T1||/||T2|| : 10.9965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.950494 | | 3 1 | 2 3 | 32 | | 0.224761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025680 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042622 | | 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018938 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.021131 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.018886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9718 % Double Excitation Contribution (+/-): 0.1557 % / 0.8725 % ||T1||/||T2|| : 9.8110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.258183 | | 3 1 | 2 3 | 32 | | 0.921334 | | 3 1 | 3 3 | 33 | | -0.251989 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.021212 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.037110 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.033732 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.021441 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1869 % Double Excitation Contribution (+/-): 0.4596 % / 1.3535 % ||T1||/||T2|| : 7.3589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.944763 | | 3 1 | 3 2 | 18 | | -0.207462 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.036122 | | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.028516 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.029005 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.028447 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.034191 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.029754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026930 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= 0.659240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389562 10.600526 2 0.581773 15.830853 3 0.659238 17.938766 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -110.324766796298832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1798 % Double Excitation Contribution (+/-): 0.1081 % / 0.7121 % ||T1||/||T2|| : 10.9965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.950494 | | 3 1 | 2 3 | 32 | | 0.224760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025680 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042622 | | 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018938 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.021131 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.018886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9718 % Double Excitation Contribution (+/-): 0.1557 % / 0.8725 % ||T1||/||T2|| : 9.8110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.258180 | | 3 1 | 2 3 | 32 | | 0.921334 | | 3 1 | 3 3 | 33 | | -0.251990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.021212 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.037110 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.033732 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.021441 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1869 % Double Excitation Contribution (+/-): 0.4596 % / 1.3535 % ||T1||/||T2|| : 7.3589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.944763 | | 3 1 | 3 2 | 18 | | -0.207462 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.036122 | | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.028516 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.029005 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.028447 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.034191 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.029754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026930 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= 0.581773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389568 10.600680 2 0.581809 15.831835 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -110.402195111313304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1821 % Double Excitation Contribution (+/-): 0.1078 % / 0.7102 % ||T1||/||T2|| : 11.0118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.950516 | | 3 1 | 2 3 | 32 | | 0.224743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025619 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042563 | | 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018936 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.021088 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.018846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9746 % Double Excitation Contribution (+/-): 0.1553 % / 0.8701 % ||T1||/||T2|| : 9.8248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.258078 | | 3 1 | 2 3 | 32 | | 0.921383 | | 3 1 | 3 3 | 33 | | -0.251982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.021177 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.037029 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.033688 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.021417 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020252 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389586 10.601178 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -110.594418198995527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1880 % Double Excitation Contribution (+/-): 0.1070 % / 0.7050 % ||T1||/||T2|| : 11.0526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.950576 | | 3 1 | 2 3 | 32 | | 0.224704 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025436 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042385 | | 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018922 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.020980 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.018751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018022 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.897792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8763292808 23.8461327551 2 0.8910239889 24.2459961026 3 0.8960223483 24.3820083803 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.107675068867053 @@ 4 2 -110.092980360786271 @@ 4 3 -110.087982001398046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0866 % Double Excitation Contribution : 18.9134 % ||T1||/||T2|| : 2.0706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.473439 | | 3 2 | 1 1 | 19 | | 0.473439 | | 4 1 | 1 3 | 13 | | -0.568726 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.279077 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.139899 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.119639 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.139899 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.119639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.180096 Printed all double excitations greater than 0.086979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2306 % Double Excitation Contribution : 5.7694 % ||T1||/||T2|| : 4.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.663997 | | 3 2 | 1 1 | 19 | | 0.663997 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.060842 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.060842 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.064534 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.064534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.194145 Printed all double excitations greater than 0.048039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6651 % Double Excitation Contribution : 5.3349 % ||T1||/||T2|| : 4.2124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.440324 | | 3 2 | 1 1 | 19 | | 0.440324 | | 4 1 | 1 3 | 13 | | 0.736225 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.082523 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.060999 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.053432 | | 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | -0.050632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194592 Printed all double excitations greater than 0.046195 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= 0.896022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.876335 23.846281 2 0.891023 24.245968 3 0.896022 24.382004 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -110.087982158484579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0873 % Double Excitation Contribution : 18.9127 % ||T1||/||T2|| : 2.0706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.473484 | | 3 2 | 1 1 | 19 | | 0.473484 | | 4 1 | 1 3 | 13 | | -0.568653 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.279069 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.139897 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.119636 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.139897 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.119636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.180097 Printed all double excitations greater than 0.086978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2306 % Double Excitation Contribution : 5.7694 % ||T1||/||T2|| : 4.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.663997 | | 3 2 | 1 1 | 19 | | 0.663997 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.060842 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.060842 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.064534 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.064534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.194145 Printed all double excitations greater than 0.048039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6642 % Double Excitation Contribution : 5.3358 % ||T1||/||T2|| : 4.2120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.440261 | | 3 2 | 1 1 | 19 | | 0.440261 | | 4 1 | 1 3 | 13 | | 0.736299 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.082559 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.061004 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.053436 | | 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | -0.050636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194591 Printed all double excitations greater than 0.046199 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= 0.891023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.876354 23.846799 2 0.891020 24.245890 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -110.092984244123414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1054 % Double Excitation Contribution : 18.8946 % ||T1||/||T2|| : 2.0718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.473540 | | 3 2 | 1 1 | 19 | | 0.473540 | | 4 1 | 1 3 | 13 | | -0.568717 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.278834 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.139863 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.119600 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.139863 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.119600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.180117 Printed all double excitations greater than 0.086936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2306 % Double Excitation Contribution : 5.7694 % ||T1||/||T2|| : 4.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.663997 | | 3 2 | 1 1 | 19 | | 0.663997 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.060842 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.060842 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.064534 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.064534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.194145 Printed all double excitations greater than 0.048039 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.876354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.876405 23.848204 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -110.107598945520891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1601 % Double Excitation Contribution : 18.8399 % ||T1||/||T2|| : 2.0755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.473722 | | 3 2 | 1 1 | 19 | | 0.473722 | | 4 1 | 1 3 | 13 | | -0.568873 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.278192 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.139673 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.119444 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.139673 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.119444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.180178 Printed all double excitations greater than 0.086810 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.893073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8550176960 23.2662150326 2 0.8811321944 23.9768266809 3 0.8914009154 24.2562527934 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.128986653681011 @@ 4 2 -110.102872155324732 @@ 4 3 -110.092603434323124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9932 % Double Excitation Contribution (+/-): 0.2271 % / 0.7797 % ||T1||/||T2|| : 9.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.424930 | | 3 2 | 1 1 | 19 | | 0.424930 | | 4 1 | 1 3 | 13 | | 0.756255 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.021850 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.027899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4057 % Double Excitation Contribution (+/-): 0.4314 % / 4.1630 % ||T1||/||T2|| : 4.5570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.664239 | | 3 2 | 1 1 | 19 | | -0.664239 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.125957 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.062003 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.051007 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.062003 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.051007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3144 % Double Excitation Contribution (+/-): 0.2714 % / 1.4142 % ||T1||/||T2|| : 7.6370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.513551 | | 3 2 | 1 1 | 19 | | -0.513551 | | 4 1 | 1 3 | 13 | | 0.647699 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.032501 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.032501 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.026231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025966 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= 0.891401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855016 23.266171 2 0.881130 23.976761 3 0.891399 24.256191 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -110.092605687914627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9931 % Double Excitation Contribution (+/-): 0.2271 % / 0.7797 % ||T1||/||T2|| : 9.9155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.424953 | | 3 2 | 1 1 | 19 | | 0.424953 | | 4 1 | 1 3 | 13 | | 0.756227 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.021849 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.027898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4057 % Double Excitation Contribution (+/-): 0.4314 % / 4.1630 % ||T1||/||T2|| : 4.5570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.664239 | | 3 2 | 1 1 | 19 | | -0.664239 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.125957 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.062003 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.051007 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.062003 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.051007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3144 % Double Excitation Contribution (+/-): 0.2714 % / 1.4142 % ||T1||/||T2|| : 7.6371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.513532 | | 3 2 | 1 1 | 19 | | -0.513532 | | 4 1 | 1 3 | 13 | | 0.647732 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.032501 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.032501 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.026232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025966 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= 0.881130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855006 23.265903 2 0.881159 23.977566 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -110.102844986412933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9931 % Double Excitation Contribution (+/-): 0.2271 % / 0.7797 % ||T1||/||T2|| : 9.9155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.424953 | | 3 2 | 1 1 | 19 | | 0.424953 | | 4 1 | 1 3 | 13 | | 0.756227 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.021849 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.027898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4179 % Double Excitation Contribution (+/-): 0.4307 % / 4.1514 % ||T1||/||T2|| : 4.5633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.664279 | | 3 2 | 1 1 | 19 | | -0.664279 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.125678 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.061931 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.050941 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.061931 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.050941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195364 Printed all double excitations greater than 0.042812 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855020 23.266270 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -110.128984641389181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9950 % Double Excitation Contribution (+/-): 0.2266 % / 0.7784 % ||T1||/||T2|| : 9.9250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.424998 | | 3 2 | 1 1 | 19 | | 0.424998 | | 4 1 | 1 3 | 13 | | 0.756195 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.021831 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.027886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020050 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -110.6648970060 Total MP2 energy: -110.9638673502 Total CC2 energy: -110.9649966986 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4657653 | 12.67412 | 102223.670 | 97.23 | | ^1A1 | 2 | 0.5640395 | 15.34830 | 123792.365 | 98.09 | | ^1A1 | 3 | 0.6818429 | 18.55389 | 149647.219 | 96.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4380559 | 11.92011 | 96142.149 | 99.37 | | ^3A1 | 2 | 0.4919113 | 13.38559 | 107962.052 | 99.53 | | ^3A1 | 3 | 0.6455426 | 17.56611 | 141680.213 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4417795 | 12.02143 | 96959.399 | 96.94 | | ^1B1 | 2 | 0.6458160 | 17.57355 | 141740.218 | 97.86 | | ^1B1 | 3 | 0.6698495 | 18.22753 | 147014.968 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3904487 | 10.62465 | 85693.593 | 99.51 | | ^3B1 | 2 | 0.5843698 | 15.90151 | 128254.344 | 99.41 | | ^3B1 | 3 | 0.6564990 | 17.86425 | 144084.878 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4417795 | 12.02143 | 96959.399 | 96.94 | | ^1B2 | 2 | 0.6458160 | 17.57355 | 141740.218 | 97.86 | | ^1B2 | 3 | 0.6698495 | 18.22753 | 147014.968 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3904487 | 10.62465 | 85693.593 | 99.51 | | ^3B2 | 2 | 0.5843698 | 15.90151 | 128254.344 | 99.41 | | ^3B2 | 3 | 0.6564990 | 17.86425 | 144084.878 | 98.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8943282 | 24.33591 | 196282.340 | 96.55 | | ^1A2 | 2 | 0.8953311 | 24.36320 | 196502.455 | 96.71 | | ^1A2 | 3 | 0.9077423 | 24.70092 | 199226.404 | 96.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8573164 | 23.32877 | 188159.195 | 99.36 | | ^3A2 | 2 | 0.8954174 | 24.36555 | 196521.391 | 98.77 | | ^3A2 | 3 | 0.8979683 | 24.43496 | 197081.250 | 99.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.4992313813 2 ^1A1 -110.4009571755 3 ^1A1 -110.2831537934 1 ^3A1 -110.5269408307 2 ^3A1 -110.4730853883 3 ^3A1 -110.3194541454 1 ^1B1 -110.5232171690 2 ^1B1 -110.3191807420 3 ^1B1 -110.2951472130 1 ^3B1 -110.5745479545 2 ^3B1 -110.3806269058 3 ^3B1 -110.3084976829 1 ^1B2 -110.5232171690 2 ^1B2 -110.3191807420 3 ^1B2 -110.2951472130 1 ^3B2 -110.5745479545 2 ^3B2 -110.3806269058 3 ^3B2 -110.3084976829 1 ^1A2 -110.0706685439 2 ^1A2 -110.0696656285 3 ^1A2 -110.0572544043 1 ^3A2 -110.1076803184 2 ^3A2 -110.0695793479 3 ^3A2 -110.0670284449 Total SCF energy: -110.6648970060 Total RSTAR energy: -110.9649966986 Total CCSD energy: -110.9761824437 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4640515 | 12.62748 | 101847.536 | 96.15 | | ^1A1 | 2 | 0.5590871 | 15.21353 | 122705.426 | 96.78 | | ^1A1 | 3 | 0.6869940 | 18.69406 | 150777.762 | 95.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4375972 | 11.90763 | 96041.490 | 99.17 | | ^3A1 | 2 | 0.4913730 | 13.37094 | 107843.910 | 99.34 | | ^3A1 | 3 | 0.6481675 | 17.63753 | 142256.313 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4377866 | 11.91278 | 96083.054 | 95.41 | | ^1B1 | 2 | 0.6441010 | 17.52688 | 141363.834 | 96.93 | | ^1B1 | 3 | 0.6745418 | 18.35522 | 148044.809 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3892836 | 10.59295 | 85437.876 | 99.29 | | ^3B1 | 2 | 0.5821469 | 15.84102 | 127766.470 | 99.12 | | ^3B1 | 3 | 0.6602080 | 17.96517 | 144898.903 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4377866 | 11.91278 | 96083.054 | 95.41 | | ^1B2 | 2 | 0.6441010 | 17.52688 | 141363.834 | 96.93 | | ^1B2 | 3 | 0.6745418 | 18.35522 | 148044.809 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3892836 | 10.59295 | 85437.876 | 99.29 | | ^3B2 | 2 | 0.5821469 | 15.84102 | 127766.470 | 99.12 | | ^3B2 | 3 | 0.6602080 | 17.96517 | 144898.903 | 98.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8852788 | 24.08966 | 194296.236 | 89.22 | | ^1A2 | 2 | 0.8934284 | 24.31142 | 196084.873 | 95.60 | | ^1A2 | 3 | 0.8977920 | 24.43016 | 197042.576 | 95.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8553728 | 23.27588 | 187732.628 | 99.18 | | ^3A2 | 2 | 0.8877354 | 24.15651 | 194835.396 | 97.56 | | ^3A2 | 3 | 0.8930726 | 24.30174 | 196006.777 | 98.69 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.5121309212 2 ^1A1 -110.4170953809 3 ^1A1 -110.2891884051 1 ^3A1 -110.5385852151 2 ^3A1 -110.4848094324 3 ^3A1 -110.3280149818 1 ^1B1 -110.5383958357 2 ^1B1 -110.3320814164 3 ^1B1 -110.3016406531 1 ^3B1 -110.5868988348 2 ^3B1 -110.3940355667 3 ^3B1 -110.3159744563 1 ^1B2 -110.5383958357 2 ^1B2 -110.3320814164 3 ^1B2 -110.3016406531 1 ^3B2 -110.5868988348 2 ^3B2 -110.3940355667 3 ^3B2 -110.3159744563 1 ^1A2 -110.0909036443 2 ^1A2 -110.0827540144 3 ^1A2 -110.0783904009 1 ^3A2 -110.1208096430 2 ^3A2 -110.0884470514 3 ^3A2 -110.0831098476 Total SCF energy: -110.6648970060 Total RSTAR energy: -110.9761824437 Total CC3 energy: -110.9840043497 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4632598 | 12.60594 | 101673.774 | 95.43 | | ^1A1 | 2 | 0.5578319 | 15.17938 | 122429.956 | 96.41 | | ^1A1 | 3 | 0.6855699 | 18.65531 | 150465.209 | 94.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4374079 | 11.90248 | 95999.942 | 99.03 | | ^3A1 | 2 | 0.4919039 | 13.38539 | 107960.419 | 99.24 | | ^3A1 | 3 | 0.6479963 | 17.63288 | 142218.739 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4371551 | 11.89560 | 95944.454 | 94.74 | | ^1B1 | 2 | 0.6434406 | 17.50891 | 141218.896 | 96.41 | | ^1B1 | 3 | 0.6733067 | 18.32161 | 147773.742 | 94.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3895862 | 10.60118 | 85504.276 | 99.19 | | ^3B1 | 2 | 0.5818092 | 15.83183 | 127692.367 | 98.97 | | ^3B1 | 3 | 0.6592376 | 17.93877 | 144685.918 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4371551 | 11.89560 | 95944.454 | 94.74 | | ^1B2 | 2 | 0.6434406 | 17.50891 | 141218.896 | 96.41 | | ^1B2 | 3 | 0.6733067 | 18.32161 | 147773.742 | 94.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3895862 | 10.60118 | 85504.276 | 99.19 | | ^3B2 | 2 | 0.5818092 | 15.83183 | 127692.367 | 98.97 | | ^3B2 | 3 | 0.6592376 | 17.93877 | 144685.918 | 98.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8764054 | 23.84820 | 192348.751 | 81.16 | | ^1A2 | 2 | 0.8910201 | 24.24589 | 195556.307 | 94.23 | | ^1A2 | 3 | 0.8960222 | 24.38200 | 196654.138 | 94.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8550197 | 23.26627 | 187655.134 | 99.00 | | ^3A2 | 2 | 0.8811594 | 23.97757 | 193392.125 | 95.42 | | ^3A2 | 3 | 0.8913987 | 24.25619 | 195639.391 | 98.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.5207445440 2 ^1A1 -110.4261724214 3 ^1A1 -110.2984344088 1 ^3A1 -110.5465964254 2 ^3A1 -110.4921004804 3 ^3A1 -110.3360080883 1 ^1B1 -110.5468492484 2 ^1B1 -110.3405637078 3 ^1B1 -110.3106976326 1 ^3B1 -110.5944181990 2 ^3B1 -110.4021951113 3 ^3B1 -110.3247667963 1 ^1B2 -110.5468492484 2 ^1B2 -110.3405637078 3 ^1B2 -110.3106976326 1 ^3B2 -110.5944181990 2 ^3B2 -110.4021951113 3 ^3B2 -110.3247667963 1 ^1A2 -110.1075989455 2 ^1A2 -110.0929842441 3 ^1A2 -110.0879821585 1 ^3A2 -110.1289846414 2 ^3A2 -110.1028449864 3 ^3A2 -110.0926056879 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 7968.336 828.789 Date and time (Linux) : Wed Oct 9 15:23:49 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 12 minutes 49 seconds Total wall time used in DALTON: 13 minutes 49 seconds Date and time (Linux) : Wed Oct 9 15:23:49 2019 Host name : nazare077.cluster