************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:41:13 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.200 ******************************************************************* *********** 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 0.57 seconds Total CPU time used in HERMIT: 0.61 seconds Total wall time used in HERMIT: 0.15 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 14:41:13 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 -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 : 0.390 0.078 .-----------------------------------. | --- 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 14:41:13 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 : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 14:41:13 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -111.0094891112197786 Iter. 1: Coupled cluster CC2 energy : -111.0094772075205896 Iter. 2: Coupled cluster CC2 energy : -111.0106875341215300 Iter. 3: Coupled cluster CC2 energy : -111.0107776148136907 Iter. 4: Coupled cluster CC2 energy : -111.0107402519662969 Iter. 5: Coupled cluster CC2 energy : -111.0107406326018378 Iter. 6: Coupled cluster CC2 energy : -111.0107417193703867 Iter. 7: Coupled cluster CC2 energy : -111.0107416876893041 Iter. 8: Coupled cluster CC2 energy : -111.0107416647247476 Iter. 9: Coupled cluster CC2 energy : -111.0107416691669613 CC2 energy converged to within 0.10D-07 is -111.010741669167 Final 2-norm of the CC vector function: 2.25760736D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.6648970060 Total MP2 energy: -111.0094891112 Total CC2 energy: -111.0107416692 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4657071437 12.6725360166 2 0.5639951076 15.3470875663 3 0.6816905884 18.5497445123 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.545034525465880 @@ 1 2 -110.446746561536145 @@ 1 3 -110.329051080801975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2300 % Double Excitation Contribution : 2.7700 % ||T1||/||T2|| : 5.9246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.981210 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.060758 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.070625 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.036212 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.048721 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.048721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0820 % Double Excitation Contribution : 1.9180 % ||T1||/||T2|| : 7.1510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.976269 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.087329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198073 Printed all double excitations greater than 0.027698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1449 % Double Excitation Contribution : 3.8551 % ||T1||/||T2|| : 4.9940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.964879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.066073 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.059602 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.044679 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.050699 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.052727 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.050699 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.052727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039269 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4381665513 11.9231183746 2 0.4920772108 13.3901020444 3 0.6455417622 17.5660849152 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.572575117894957 @@ 1 2 -110.518664458355687 @@ 1 3 -110.365199906952739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3711 % Double Excitation Contribution (+/-): 0.1513 % / 0.4777 % ||T1||/||T2|| : 12.5697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.929693 | | 1 1 | 2 5 | 110 | | -0.332526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.028102 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.018582 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.016328 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.021535 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.021535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5321 % Double Excitation Contribution (+/-): 0.0972 % / 0.3706 % ||T1||/||T2|| : 14.5857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.336869 | | 1 1 | 2 5 | 110 | | 0.930090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.032017 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.019099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013680 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 : 98.8364 % Double Excitation Contribution (+/-): 0.3931 % / 0.7705 % ||T1||/||T2|| : 9.2164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.972435 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.028308 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.024502 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (+) 9535 | -0.022274 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.025394 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.024502 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (+) 11710 | -0.022274 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.025394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021574 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4417460277 12.0205208822 2 0.6452059818 17.5569478645 3 0.6695597545 18.2196477309 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.568995641495420 @@ 2 2 -110.365535687398278 @@ 2 3 -110.341181914680476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9340 % Double Excitation Contribution : 3.0660 % ||T1||/||T2|| : 5.6227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.980277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.072290 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.094530 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.039374 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.036108 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.035250 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.036168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196910 Printed all double excitations greater than 0.035020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8575 % Double Excitation Contribution : 2.1425 % ||T1||/||T2|| : 6.7582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.968434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.035850 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.030008 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.032583 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.049384 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.037267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197846 Printed all double excitations greater than 0.029275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9634 % Double Excitation Contribution : 4.0366 % ||T1||/||T2|| : 4.8758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.955814 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.062226 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.051833 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.061964 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.056791 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.053403 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.055218 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.046675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040183 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3904484875 10.6246438073 2 0.5839924953 15.8912441654 3 0.6562015766 17.8561532196 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.620293181677511 @@ 2 2 -110.426749173863655 @@ 2 3 -110.354540092583619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5110 % Double Excitation Contribution (+/-): 0.0982 % / 0.3908 % ||T1||/||T2|| : 14.2657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.950614 | | 2 1 | 2 5 | 62 | | 0.231056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.016617 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028798 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016266 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.015145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.013985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4074 % Double Excitation Contribution (+/-): 0.1363 % / 0.4564 % ||T1||/||T2|| : 12.9513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.265614 | | 2 1 | 2 5 | 62 | | 0.921463 | | 2 1 | 3 5 | 63 | | -0.252016 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.023905 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.021296 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.015739 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.016137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6338 % Double Excitation Contribution (+/-): 0.4124 % / 0.9538 % ||T1||/||T2|| : 8.4969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.951347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.029895 | | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.026421 | | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.024217 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (+) 7563 | -0.025021 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027017 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.026036 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | -0.024127 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023377 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4417460277 12.0205208822 2 0.6452059818 17.5569478645 3 0.6695597545 18.2196477309 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.568995641495434 @@ 3 2 -110.365535687398321 @@ 3 3 -110.341181914680490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9340 % Double Excitation Contribution : 3.0660 % ||T1||/||T2|| : 5.6227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.980277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.072290 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.094530 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.039374 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.036168 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.035250 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.036108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196910 Printed all double excitations greater than 0.035020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8575 % Double Excitation Contribution : 2.1425 % ||T1||/||T2|| : 6.7582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.968434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.035850 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.030008 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.032583 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.037267 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.049384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197846 Printed all double excitations greater than 0.029275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9634 % Double Excitation Contribution : 4.0366 % ||T1||/||T2|| : 4.8758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.955814 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.062226 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.051833 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.053403 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.055218 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.061964 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.056791 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.046675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040183 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3904484875 10.6246438073 2 0.5839924953 15.8912441654 3 0.6562015766 17.8561532196 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.620293181677525 @@ 3 2 -110.426749173863698 @@ 3 3 -110.354540092583633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5110 % Double Excitation Contribution (+/-): 0.0982 % / 0.3908 % ||T1||/||T2|| : 14.2657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.950614 | | 3 1 | 2 5 | 62 | | 0.231056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.016617 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028798 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.015145 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.016266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.013985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4074 % Double Excitation Contribution (+/-): 0.1363 % / 0.4564 % ||T1||/||T2|| : 12.9513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.265614 | | 3 1 | 2 5 | 62 | | 0.921463 | | 3 1 | 3 5 | 63 | | -0.252016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.023905 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.021296 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.015739 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.016137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6338 % Double Excitation Contribution (+/-): 0.4124 % / 0.9538 % ||T1||/||T2|| : 8.4969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.951347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.029895 | | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.026421 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.026036 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027060 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.024217 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | -0.025021 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027017 | | 2 2 3 1 | 3 10 1 4 | 48 55 | (+) 21108 | 0.024127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023377 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8946159535 24.3437384310 2 0.8955903745 24.3702537742 3 0.9077412291 24.7008953489 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.116125715669426 @@ 4 2 -110.115151294704702 @@ 4 3 -110.103000440043431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5464 % Double Excitation Contribution : 3.4536 % ||T1||/||T2|| : 5.2873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.673006 | | 3 2 | 1 1 | 31 | | 0.673006 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.045087 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.039079 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.045087 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.039079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.196516 Printed all double excitations greater than 0.037168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7048 % Double Excitation Contribution : 3.2952 % ||T1||/||T2|| : 5.4173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.672849 | | 3 2 | 1 1 | 31 | | -0.672849 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.044808 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.044808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.196677 Printed all double excitations greater than 0.036305 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 : 96.9602 % Double Excitation Contribution : 3.0398 % ||T1||/||T2|| : 5.6477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.978227 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.079881 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.051518 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.041307 | | 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | -0.036697 | | 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | -0.047614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196937 Printed all double excitations greater than 0.034870 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8574730037 23.3330273538 2 0.8956589047 24.3721185755 3 0.8980679745 24.4376727005 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.153268665451364 @@ 4 2 -110.115082764515435 @@ 4 3 -110.112673694677071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3564 % Double Excitation Contribution (+/-): 0.1839 % / 0.4598 % ||T1||/||T2|| : 12.4246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.436143 | | 3 2 | 1 1 | 31 | | 0.436143 | | 4 1 | 1 5 | 25 | | 0.744965 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.016175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7703 % Double Excitation Contribution (+/-): 0.3571 % / 0.8726 % ||T1||/||T2|| : 8.9623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.679689 | | 3 2 | 1 1 | 31 | | 0.679689 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.022622 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.022622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1215 % Double Excitation Contribution (+/-): 0.2269 % / 0.6517 % ||T1||/||T2|| : 10.6219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.505889 | | 3 2 | 1 1 | 31 | | -0.505889 | | 4 1 | 1 5 | 25 | | 0.667150 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | 0.004474 | | 3 2 1 1 | 5 1 4 3 | 50 31 | (-) 3290 | 0.003793 | | 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.003822 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | -0.004474 | | 3 2 1 1 | 1 5 3 4 | 31 50 | (-) 5323 | -0.003793 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.009180 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | 0.006224 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.009180 | | 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.003822 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.006224 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | -0.003978 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.005515 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.004211 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.004378 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (+) 3343 | -0.004493 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | 0.004997 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.004776 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.012107 | | 1 2 3 1 | 23 1 1 5 | 104 61 | (+) 6584 | 0.004525 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (+) 6691 | 0.003824 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.006874 | | 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.009014 | | 1 2 3 1 | 23 3 1 5 | 104 63 | (+) 6800 | -0.004336 | | 1 2 3 1 | 22 5 1 5 | 103 65 | (+) 7015 | 0.004049 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (+) 8131 | -0.004493 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | -0.004997 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.012107 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (+) 8162 | 0.003824 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.006874 | | 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.009014 | | 3 1 1 2 | 5 1 5 1 | 65 76 | (+) 8165 | 0.004049 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.004776 | | 3 1 1 2 | 1 2 5 1 | 61 77 | (+) 8269 | 0.004525 | | 3 1 1 2 | 3 2 5 1 | 63 77 | (+) 8271 | -0.004336 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.005515 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | -0.003978 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.004211 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.004378 | | 4 1 2 2 | 4 1 1 1 | 79 76 | (-) 8179 | -0.003841 | | 1 1 3 2 | 22 10 1 1 | 103 85 | (-) 9175 | -0.003841 | | 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.008193 | | 4 1 1 1 | 2 15 4 3 | 20 69 | (-) 15764 | 0.006294 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | -0.005345 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.005532 | | 4 1 1 1 | 2 4 1 4 | 2 85 | (+) 16706 | 0.003842 | | 4 1 1 1 | 2 4 1 4 | 2 85 | (-) 16706 | -0.003780 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.010938 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.016860 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | 0.004047 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.003874 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.003771 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.004343 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.006732 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.008946 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.004000 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004111 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.010981 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.009843 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.010136 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.005927 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.004798 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | -0.004380 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.009087 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.009803 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.011345 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.012639 | | 4 1 1 1 | 3 18 3 5 | 15 126 | (-) 19179 | -0.004330 | | 4 1 1 1 | 5 18 3 5 | 17 126 | (+) 19181 | 0.003842 | | 4 1 1 1 | 5 18 3 5 | 17 126 | (-) 19181 | -0.003780 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.010981 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.010136 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.004798 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | -0.004380 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.012159 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.011563 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004811 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | -0.004462 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004433 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (+) 19529 | 0.003786 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.005927 | | 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.008193 | | 3 1 2 1 | 5 15 1 3 | 35 69 | (-) 15779 | 0.006294 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | -0.005345 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.005532 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.010938 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.016860 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.004047 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.003874 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.003771 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.004343 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.006732 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.008946 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.004000 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004111 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.009843 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.012457 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.015027 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.008470 | | 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | 0.009152 | | 2 1 3 1 | 9 14 1 3 | 54 68 | (-) 15738 | -0.005708 | | 2 1 3 1 | 13 14 1 3 | 58 68 | (-) 15742 | 0.004506 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.009087 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.009803 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.011345 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.012639 | | 2 1 3 1 | 15 3 1 4 | 60 84 | (-) 16704 | -0.004330 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.012159 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.011563 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004811 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.004462 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.004433 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (+) 17054 | 0.003786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.003749 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -111.0107416691669613 Iter. 1: Coupled cluster CCSD energy : -111.0183501557802117 Iter. 2: Coupled cluster CCSD energy : -111.0222383403777258 Iter. 3: Coupled cluster CCSD energy : -111.0221338583625368 Iter. 4: Coupled cluster CCSD energy : -111.0221067709097724 Iter. 5: Coupled cluster CCSD energy : -111.0221120522294598 Iter. 6: Coupled cluster CCSD energy : -111.0221115080633325 Iter. 7: Coupled cluster CCSD energy : -111.0221114334941319 Iter. 8: Coupled cluster CCSD energy : -111.0221114425966249 CCSD energy converged to within 0.10D-07 is -111.022111442597 Final 2-norm of the CC vector function: 1.43740906D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.6648970060 Total RSTAR energy: -111.0107416692 Total CCSD energy: -111.0221114426 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4641316108 12.6296635851 2 0.5591667537 15.2157013729 3 0.6872522174 18.7010841375 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.557979831811849 @@ 1 2 -110.462944688876149 @@ 1 3 -110.334859225170675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1854 % Double Excitation Contribution : 3.8146 % ||T1||/||T2|| : 5.0215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.975850 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.065489 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.088556 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.044191 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.044415 | | 1 1 1 1 | 6 1 5 5 | 114 109 | 6550 | 0.039307 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.053129 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.053129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196148 Printed all double excitations greater than 0.039062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8122 % Double Excitation Contribution : 3.1878 % ||T1||/||T2|| : 5.5109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.970393 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.043812 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.117821 | | 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | 0.042429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196786 Printed all double excitations greater than 0.035709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9155 % Double Excitation Contribution : 4.0845 % ||T1||/||T2|| : 4.8459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.963405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.062309 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.063216 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.051977 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.043610 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.048984 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.043610 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.048984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195873 Printed all double excitations greater than 0.040420 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4377365657 11.9114178727 2 0.4915307496 13.3752320771 3 0.6484837453 17.6461403480 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.584374876869603 @@ 1 2 -110.530580693042936 @@ 1 3 -110.373627697268617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1797 % Double Excitation Contribution (+/-): 0.1470 % / 0.6734 % ||T1||/||T2|| : 10.9955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.933839 | | 1 1 | 2 5 | 110 | | -0.317791 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.034438 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.020034 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.019682 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024564 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3476 % Double Excitation Contribution (+/-): 0.0914 % / 0.5610 % ||T1||/||T2|| : 12.3404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.320803 | | 1 1 | 2 5 | 110 | | 0.934624 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.041012 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.024098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8239 % Double Excitation Contribution (+/-): 0.3545 % / 0.8216 % ||T1||/||T2|| : 9.1665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.970277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.025747 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.024106 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.025876 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.022390 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.024560 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.022390 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.024560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021690 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4378887149 11.9155580615 2 0.6436112263 17.5135523605 3 0.6746416635 18.3579335088 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.584222727726441 @@ 2 2 -110.378500216302939 @@ 2 3 -110.347469779123500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4591 % Double Excitation Contribution : 4.5409 % ||T1||/||T2|| : 4.5850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.972619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.082884 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.122552 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.045738 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.045554 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.051494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195406 Printed all double excitations greater than 0.042619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9580 % Double Excitation Contribution : 3.0420 % ||T1||/||T2|| : 5.6456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.965252 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.040739 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.037206 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.043406 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.062267 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.043720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7111 % Double Excitation Contribution : 4.2889 % ||T1||/||T2|| : 4.7240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.953315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.057075 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.049793 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.058027 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054557 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.046813 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.051258 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.059553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041419 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3892753077 10.5927199624 2 0.5818355191 15.8325498572 3 0.6602640138 17.9666977599 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.632836134854244 @@ 2 2 -110.440275923496557 @@ 2 3 -110.361847428781431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2930 % Double Excitation Contribution (+/-): 0.0931 % / 0.6139 % ||T1||/||T2|| : 11.8511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.950927 | | 2 1 | 2 5 | 62 | | 0.225793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.022723 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.039557 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018953 | | 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018343 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.017004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.016816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1309 % Double Excitation Contribution (+/-): 0.1341 % / 0.7350 % ||T1||/||T2|| : 10.6799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.258775 | | 2 1 | 2 5 | 62 | | 0.921907 | | 2 1 | 3 5 | 63 | | -0.252441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.032372 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.030918 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.019839 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.020648 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.019031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6161 % Double Excitation Contribution (+/-): 0.3450 % / 1.0389 % ||T1||/||T2|| : 8.4416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.946449 | | 2 1 | 3 4 | 48 | | -0.207837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.027614 | | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.025913 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.025016 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.025370 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.028495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023528 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4378887149 11.9155580615 2 0.6436112263 17.5135523605 3 0.6746416635 18.3579335088 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.584222727726441 @@ 3 2 -110.378500216302925 @@ 3 3 -110.347469779123500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4591 % Double Excitation Contribution : 4.5409 % ||T1||/||T2|| : 4.5850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.972619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.082884 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.122552 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.045738 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.045554 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.051494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195406 Printed all double excitations greater than 0.042619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9580 % Double Excitation Contribution : 3.0420 % ||T1||/||T2|| : 5.6456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.965252 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.040739 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.037206 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.043406 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.043720 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.062267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7111 % Double Excitation Contribution : 4.2889 % ||T1||/||T2|| : 4.7240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.953315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.057075 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.049793 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.046813 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.051258 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.058027 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054557 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.059553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041419 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3892753077 10.5927199624 2 0.5818355191 15.8325498572 3 0.6602640138 17.9666977599 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.632836134854244 @@ 3 2 -110.440275923496543 @@ 3 3 -110.361847428781417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2930 % Double Excitation Contribution (+/-): 0.0931 % / 0.6139 % ||T1||/||T2|| : 11.8511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.950927 | | 3 1 | 2 5 | 62 | | 0.225793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.022723 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.039557 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.017004 | | 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018343 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.018953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.016816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1309 % Double Excitation Contribution (+/-): 0.1341 % / 0.7350 % ||T1||/||T2|| : 10.6799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.258775 | | 3 1 | 2 5 | 62 | | 0.921907 | | 3 1 | 3 5 | 63 | | -0.252441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.032372 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.030918 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.019839 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.020648 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.019031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6161 % Double Excitation Contribution (+/-): 0.3450 % / 1.0389 % ||T1||/||T2|| : 8.4416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.946449 | | 3 1 | 3 4 | 48 | | -0.207837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.027614 | | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.025913 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.025370 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.025016 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.028495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023528 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8858621036 24.1055340575 2 0.8939829267 24.3265128962 3 0.8981008019 24.4385659803 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.136249339020267 @@ 4 2 -110.128128515873698 @@ 4 3 -110.124010640678165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3273 % Double Excitation Contribution : 10.6727 % ||T1||/||T2|| : 2.8930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.531466 | | 3 2 | 1 1 | 31 | | 0.531466 | | 4 1 | 1 5 | 25 | | -0.530945 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.179799 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.102334 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.088196 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.102334 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.088196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.189026 Printed all double excitations greater than 0.065338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6370 % Double Excitation Contribution : 4.3630 % ||T1||/||T2|| : 4.6819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.668111 | | 3 2 | 1 1 | 31 | | -0.668111 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.048015 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.048015 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.052432 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.052432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3983 % Double Excitation Contribution : 4.6017 % ||T1||/||T2|| : 4.5532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.364529 | | 3 2 | 1 1 | 31 | | 0.364529 | | 4 1 | 1 5 | 25 | | 0.822770 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.077260 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.061306 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.056323 | | 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | -0.053774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195344 Printed all double excitations greater than 0.042903 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8556059658 23.2822226674 2 0.8883703981 24.1737882229 3 0.8933942438 24.3104940196 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.166505476807274 @@ 4 2 -110.133741044518473 @@ 4 3 -110.128717198776712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1900 % Double Excitation Contribution (+/-): 0.1723 % / 0.6377 % ||T1||/||T2|| : 11.0658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.414664 | | 3 2 | 1 1 | 31 | | 0.414664 | | 4 1 | 1 5 | 25 | | 0.769125 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.019889 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.026542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6001 % Double Excitation Contribution (+/-): 0.3162 % / 2.0837 % ||T1||/||T2|| : 6.3772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.671775 | | 3 2 | 1 1 | 31 | | 0.671775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.071624 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.041884 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.034252 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.041884 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.034252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6965 % Double Excitation Contribution (+/-): 0.2102 % / 1.0933 % ||T1||/||T2|| : 8.7017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.522073 | | 3 2 | 1 1 | 31 | | -0.522073 | | 4 1 | 1 5 | 25 | | 0.633848 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.025669 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.025669 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.024026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022834 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -111.0221114425966249 Iter. 1: Coupled cluster CC3 energy : -111.0300148103420383 Iter. 2: Coupled cluster CC3 energy : -111.0301586611438864 Iter. 3: Coupled cluster CC3 energy : -111.0302983553920484 Iter. 4: Coupled cluster CC3 energy : -111.0303121564538600 Iter. 5: Coupled cluster CC3 energy : -111.0303081163531544 Iter. 6: Coupled cluster CC3 energy : -111.0303085283697442 Iter. 7: Coupled cluster CC3 energy : -111.0303085670794729 Iter. 8: Coupled cluster CC3 energy : -111.0303085522433832 Iter. 9: Coupled cluster CC3 energy : -111.0303085532636800 CC3 energy converged to within 0.10D-07 is -111.030308553264 Final 2-norm of the CC vector function: 1.16139077D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.6648970060 Total RSTAR energy: -111.0221114426 Total CC3 energy: -111.0303085533 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.687252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4630617730 12.6005518187 2 0.5577012639 15.1758233663 3 0.6856671834 18.6579531671 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.567246780240467 @@ 1 2 -110.472607289364802 @@ 1 3 -110.344641369886034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3926 % Double Excitation Contribution : 4.6074 % ||T1||/||T2|| : 4.5502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.971860 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.075736 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.096741 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.046298 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.048470 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.059910 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.059910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195338 Printed all double excitations greater than 0.042930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4077 % Double Excitation Contribution : 3.5923 % ||T1||/||T2|| : 5.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.969038 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.046193 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.124647 | | 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | 0.043338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196375 Printed all double excitations greater than 0.037907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6690 % Double Excitation Contribution : 5.3310 % ||T1||/||T2|| : 4.2140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.956532 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.076026 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.070436 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.067367 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.053947 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.055638 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.053947 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.055638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194596 Printed all double excitations greater than 0.046178 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= 0.685667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463061 12.600542 2 0.557701 15.175816 3 0.685664 18.657873 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 -110.344644305517335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3926 % Double Excitation Contribution : 4.6074 % ||T1||/||T2|| : 4.5502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.971860 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.075736 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.096741 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.046298 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.048470 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.059910 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.059910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195338 Printed all double excitations greater than 0.042930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4077 % Double Excitation Contribution : 3.5923 % ||T1||/||T2|| : 5.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.969038 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.046193 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.124647 | | 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | 0.043338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196375 Printed all double excitations greater than 0.037907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6690 % Double Excitation Contribution : 5.3310 % ||T1||/||T2|| : 4.2140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.956532 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.076026 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.070436 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.067367 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.053947 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.055638 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.053947 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.055638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194596 Printed all double excitations greater than 0.046178 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= 0.557701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463108 12.601812 2 0.557735 15.176746 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -110.472573386603059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4264 % Double Excitation Contribution : 4.5736 % ||T1||/||T2|| : 4.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.972036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.075228 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.096357 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.046228 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.048315 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.059651 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.059651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4230 % Double Excitation Contribution : 3.5770 % ||T1||/||T2|| : 5.1920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.969105 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.046094 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.124374 | | 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | 0.043343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037826 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.463108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463142 12.602743 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -110.567166254436131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4489 % Double Excitation Contribution : 4.5511 % ||T1||/||T2|| : 4.5796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.972153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.074893 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.096107 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.046181 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.048219 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.059471 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.059471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.195396 Printed all double excitations greater than 0.042667 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.648484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4373900704 11.9019892548 2 0.4919928208 13.3878056762 3 0.6482251631 17.6391039673 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.592918482882382 @@ 1 2 -110.538315732431457 @@ 1 3 -110.382083390179403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0227 % Double Excitation Contribution (+/-): 0.1770 % / 0.8003 % ||T1||/||T2|| : 10.0659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.933561 | | 1 1 | 2 5 | 110 | | -0.316165 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.038048 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.022245 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.020762 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027541 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2384 % Double Excitation Contribution (+/-): 0.1095 % / 0.6521 % ||T1||/||T2|| : 11.4149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.309404 | | 1 1 | 2 5 | 110 | | 0.937838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.045134 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.024920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4609 % Double Excitation Contribution (+/-): 0.4820 % / 1.0571 % ||T1||/||T2|| : 7.9984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.968446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.029783 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.030880 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.032900 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.027199 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.027671 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.027199 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.027671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024812 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= 0.648225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437390 11.901985 2 0.491993 13.387801 3 0.648224 17.639084 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -110.382084114503087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0227 % Double Excitation Contribution (+/-): 0.1770 % / 0.8003 % ||T1||/||T2|| : 10.0659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.933561 | | 1 1 | 2 5 | 110 | | -0.316164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.038048 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.022245 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.020762 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027541 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2384 % Double Excitation Contribution (+/-): 0.1095 % / 0.6521 % ||T1||/||T2|| : 11.4149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.309404 | | 1 1 | 2 5 | 110 | | 0.937839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.045134 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.024920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4609 % Double Excitation Contribution (+/-): 0.4820 % / 1.0571 % ||T1||/||T2|| : 7.9984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.968446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.029783 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.030880 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.032900 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.027199 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.027671 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.027199 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.027671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024812 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= 0.491993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437420 11.902817 2 0.491974 13.387280 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -110.538335040144105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0296 % Double Excitation Contribution (+/-): 0.1757 % / 0.7947 % ||T1||/||T2|| : 10.1021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.933603 | | 1 1 | 2 5 | 110 | | -0.316163 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.037848 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.022141 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.020722 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027416 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2435 % Double Excitation Contribution (+/-): 0.1086 % / 0.6478 % ||T1||/||T2|| : 11.4539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.309849 | | 1 1 | 2 5 | 110 | | 0.937723 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.044906 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.024890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017395 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437432 11.903121 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 -110.592876895510656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0316 % Double Excitation Contribution (+/-): 0.1753 % / 0.7931 % ||T1||/||T2|| : 10.1128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.933625 | | 1 1 | 2 5 | 110 | | -0.316132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.037795 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.022110 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.020710 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027380 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019681 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.674642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4370238158 11.8920229613 2 0.6428088313 17.4917180819 3 0.6732951964 18.3212942747 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.593284737437713 @@ 2 2 -110.387499721970187 @@ 2 3 -110.357013356910016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7033 % Double Excitation Contribution : 5.2967 % ||T1||/||T2|| : 4.2284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.968715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093949 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.131672 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048337 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.048166 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194631 Printed all double excitations greater than 0.046029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4215 % Double Excitation Contribution : 3.5785 % ||T1||/||T2|| : 5.1908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.962905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.046404 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.040314 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.046396 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.068758 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.048687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196389 Printed all double excitations greater than 0.037834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4107 % Double Excitation Contribution : 5.5893 % ||T1||/||T2|| : 4.1099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.947170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.070378 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.057041 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.069785 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.061777 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.057508 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.058411 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.075786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194330 Printed all double excitations greater than 0.047283 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= 0.673295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437024 11.892025 2 0.642809 17.491734 3 0.673294 18.321256 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 -110.357014748701701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7033 % Double Excitation Contribution : 5.2967 % ||T1||/||T2|| : 4.2284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.968715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093949 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.131672 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048337 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.048166 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194631 Printed all double excitations greater than 0.046029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4215 % Double Excitation Contribution : 3.5785 % ||T1||/||T2|| : 5.1908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.962905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.046404 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.040314 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.046396 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.068758 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.048687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196389 Printed all double excitations greater than 0.037834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4107 % Double Excitation Contribution : 5.5893 % ||T1||/||T2|| : 4.1099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.947169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.070378 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.057041 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.069785 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.061777 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.057508 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.058411 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.075786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194330 Printed all double excitations greater than 0.047283 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= 0.642809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437033 11.892272 2 0.642830 17.492292 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 -110.387478638466789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7105 % Double Excitation Contribution : 5.2895 % ||T1||/||T2|| : 4.2315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.968753 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093836 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.131582 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048312 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.048150 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194639 Printed all double excitations greater than 0.045998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4256 % Double Excitation Contribution : 3.5744 % ||T1||/||T2|| : 5.1939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.962927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.046350 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.040294 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.046381 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.068715 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.048652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196393 Printed all double excitations greater than 0.037812 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437083 11.893624 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -110.593225917303371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7580 % Double Excitation Contribution : 5.2420 % ||T1||/||T2|| : 4.2517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.969004 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093052 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.131000 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048176 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.048007 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194687 Printed all double excitations greater than 0.045791 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.660264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3894521251 10.5975314075 2 0.5813698618 15.8198786763 3 0.6592076859 17.9379536154 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.640856428162806 @@ 2 2 -110.448938691509696 @@ 2 3 -110.371100867354059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1824 % Double Excitation Contribution (+/-): 0.1088 % / 0.7088 % ||T1||/||T2|| : 11.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.950442 | | 2 1 | 2 5 | 62 | | 0.225048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025519 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042442 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.021100 | | 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018828 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.018857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9753 % Double Excitation Contribution (+/-): 0.1564 % / 0.8684 % ||T1||/||T2|| : 9.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.258622 | | 2 1 | 2 5 | 62 | | 0.921229 | | 2 1 | 3 5 | 63 | | -0.252022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036949 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.033489 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.021374 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022173 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.021174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1869 % Double Excitation Contribution (+/-): 0.4600 % / 1.3531 % ||T1||/||T2|| : 7.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.944500 | | 2 1 | 3 4 | 48 | | -0.207946 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.034112 | | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.029702 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.028393 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.028464 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.028959 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.036248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 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= 0.659208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389452 10.597518 2 0.581370 15.819873 3 0.659205 17.937873 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 -110.371103834676688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1824 % Double Excitation Contribution (+/-): 0.1088 % / 0.7088 % ||T1||/||T2|| : 11.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.950442 | | 2 1 | 2 5 | 62 | | 0.225047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025519 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042442 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.021100 | | 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018828 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.018857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9753 % Double Excitation Contribution (+/-): 0.1564 % / 0.8684 % ||T1||/||T2|| : 9.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.258620 | | 2 1 | 2 5 | 62 | | 0.921229 | | 2 1 | 3 5 | 63 | | -0.252023 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036949 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.033489 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.021374 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022173 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.021174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1869 % Double Excitation Contribution (+/-): 0.4600 % / 1.3531 % ||T1||/||T2|| : 7.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.944500 | | 2 1 | 3 4 | 48 | | -0.207946 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.034112 | | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.029702 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.028393 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.028464 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.028959 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.036248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 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= 0.581370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389458 10.597691 2 0.581407 15.820880 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -110.448901879001710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1847 % Double Excitation Contribution (+/-): 0.1084 % / 0.7069 % ||T1||/||T2|| : 11.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.950465 | | 2 1 | 2 5 | 62 | | 0.225030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025458 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042382 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.021057 | | 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018826 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.018817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9781 % Double Excitation Contribution (+/-): 0.1559 % / 0.8660 % ||T1||/||T2|| : 9.8417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.258519 | | 2 1 | 2 5 | 62 | | 0.921277 | | 2 1 | 3 5 | 63 | | -0.252017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036869 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.033446 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.021348 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022153 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.021138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020218 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389478 10.598230 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -110.640830770760871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1907 % Double Excitation Contribution (+/-): 0.1076 % / 0.7017 % ||T1||/||T2|| : 11.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.950524 | | 2 1 | 2 5 | 62 | | 0.224992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025276 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042204 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.020948 | | 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018811 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.018722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017992 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.674642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4370238158 11.8920229613 2 0.6428088313 17.4917180819 3 0.6732951964 18.3212942747 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.593284737437727 @@ 3 2 -110.387499721970229 @@ 3 3 -110.357013356910016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7033 % Double Excitation Contribution : 5.2967 % ||T1||/||T2|| : 4.2284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.968715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093949 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.131672 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048337 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.048166 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194631 Printed all double excitations greater than 0.046029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4215 % Double Excitation Contribution : 3.5785 % ||T1||/||T2|| : 5.1908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.962905 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.046404 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.040314 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.046396 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.048687 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.068758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196389 Printed all double excitations greater than 0.037834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4107 % Double Excitation Contribution : 5.5893 % ||T1||/||T2|| : 4.1099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.947170 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.070378 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.057041 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.057508 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.058411 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.069785 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.061777 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.075786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194330 Printed all double excitations greater than 0.047283 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= 0.673295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437024 11.892025 2 0.642809 17.491734 3 0.673294 18.321256 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 -110.357014748701715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7033 % Double Excitation Contribution : 5.2967 % ||T1||/||T2|| : 4.2284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.968715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093949 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.131672 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048337 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.048166 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194631 Printed all double excitations greater than 0.046029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4215 % Double Excitation Contribution : 3.5785 % ||T1||/||T2|| : 5.1908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.962905 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.046404 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.040314 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.046396 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.048687 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.068758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196389 Printed all double excitations greater than 0.037834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4107 % Double Excitation Contribution : 5.5893 % ||T1||/||T2|| : 4.1099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.947169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.070378 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.057041 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.057508 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.058411 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.069785 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.061777 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.075786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194330 Printed all double excitations greater than 0.047283 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= 0.642809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437033 11.892272 2 0.642830 17.492292 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 -110.387478638466817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7105 % Double Excitation Contribution : 5.2895 % ||T1||/||T2|| : 4.2315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.968753 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093836 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.131582 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048312 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.048150 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194639 Printed all double excitations greater than 0.045998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4256 % Double Excitation Contribution : 3.5744 % ||T1||/||T2|| : 5.1939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.962927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.046350 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.040294 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.046381 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.048652 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.068715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196393 Printed all double excitations greater than 0.037812 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437083 11.893624 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -110.593225917303371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7580 % Double Excitation Contribution : 5.2420 % ||T1||/||T2|| : 4.2517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.969004 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093052 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.131000 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048176 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.048007 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194687 Printed all double excitations greater than 0.045791 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.660264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3894521251 10.5975314075 2 0.5813698618 15.8198786763 3 0.6592076859 17.9379536154 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.640856428162820 @@ 3 2 -110.448938691509738 @@ 3 3 -110.371100867354073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1824 % Double Excitation Contribution (+/-): 0.1088 % / 0.7088 % ||T1||/||T2|| : 11.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.950442 | | 3 1 | 2 5 | 62 | | 0.225048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025519 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042442 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018857 | | 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018828 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.021100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9753 % Double Excitation Contribution (+/-): 0.1564 % / 0.8684 % ||T1||/||T2|| : 9.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.258622 | | 3 1 | 2 5 | 62 | | 0.921229 | | 3 1 | 3 5 | 63 | | -0.252022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036949 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.033489 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.021374 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022173 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.021174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1869 % Double Excitation Contribution (+/-): 0.4600 % / 1.3531 % ||T1||/||T2|| : 7.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.944500 | | 3 1 | 3 4 | 48 | | -0.207946 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.034112 | | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.029702 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.028464 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.028959 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.028393 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.036248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 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= 0.659208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389452 10.597518 2 0.581370 15.819873 3 0.659205 17.937873 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 -110.371103834676688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1824 % Double Excitation Contribution (+/-): 0.1088 % / 0.7088 % ||T1||/||T2|| : 11.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.950442 | | 3 1 | 2 5 | 62 | | 0.225047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025519 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042442 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018857 | | 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018828 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.021100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9753 % Double Excitation Contribution (+/-): 0.1564 % / 0.8684 % ||T1||/||T2|| : 9.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.258620 | | 3 1 | 2 5 | 62 | | 0.921229 | | 3 1 | 3 5 | 63 | | -0.252023 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036949 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.033489 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.021374 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022173 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.021174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1869 % Double Excitation Contribution (+/-): 0.4600 % / 1.3531 % ||T1||/||T2|| : 7.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.944500 | | 3 1 | 3 4 | 48 | | -0.207946 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.034112 | | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.029702 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.028464 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.028959 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.028393 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.036248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 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= 0.581370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389458 10.597691 2 0.581407 15.820880 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -110.448901879001752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1847 % Double Excitation Contribution (+/-): 0.1084 % / 0.7069 % ||T1||/||T2|| : 11.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.950465 | | 3 1 | 2 5 | 62 | | 0.225030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025458 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042382 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018817 | | 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018826 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.021057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9781 % Double Excitation Contribution (+/-): 0.1559 % / 0.8660 % ||T1||/||T2|| : 9.8417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.258519 | | 3 1 | 2 5 | 62 | | 0.921277 | | 3 1 | 3 5 | 63 | | -0.252017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036869 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.033446 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.021348 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022153 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.021138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020218 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389478 10.598230 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -110.640830770760871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1907 % Double Excitation Contribution (+/-): 0.1076 % / 0.7017 % ||T1||/||T2|| : 11.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.950524 | | 3 1 | 2 5 | 62 | | 0.224992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025276 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042204 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018722 | | 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018811 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.020948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017992 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.898101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8764838382 23.8503384739 2 0.8915333710 24.2598570933 3 0.8962746193 24.3888730234 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.153824715107817 @@ 4 2 -110.138775182298119 @@ 4 3 -110.134033933964545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8455 % Double Excitation Contribution : 19.1545 % ||T1||/||T2|| : 2.0544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.466250 | | 3 2 | 1 1 | 31 | | 0.466250 | | 4 1 | 1 5 | 25 | | -0.578903 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.281795 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.140942 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.120642 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.140942 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.120642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.179828 Printed all double excitations greater than 0.087532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2323 % Double Excitation Contribution : 5.7677 % ||T1||/||T2|| : 4.0420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.663847 | | 3 2 | 1 1 | 31 | | -0.663847 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.060931 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.060931 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.064603 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.064603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.194147 Printed all double excitations greater than 0.048032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7683 % Double Excitation Contribution : 5.2317 % ||T1||/||T2|| : 4.2561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.447721 | | 3 2 | 1 1 | 31 | | 0.447721 | | 4 1 | 1 5 | 25 | | 0.727481 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.078730 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.060184 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.052660 | | 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | -0.049950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194698 Printed all double excitations greater than 0.045746 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= 0.896275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.876490 23.850497 2 0.891534 24.259882 3 0.896274 24.388867 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 -110.134034153404698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8461 % Double Excitation Contribution : 19.1539 % ||T1||/||T2|| : 2.0545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.466295 | | 3 2 | 1 1 | 31 | | 0.466295 | | 4 1 | 1 5 | 25 | | -0.578832 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.281788 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.140940 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.120639 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.140940 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.120639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.179829 Printed all double excitations greater than 0.087530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2330 % Double Excitation Contribution : 5.7670 % ||T1||/||T2|| : 4.0423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.663851 | | 3 2 | 1 1 | 31 | | -0.663851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.060928 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.060928 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.064595 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.064595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.194147 Printed all double excitations greater than 0.048029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7674 % Double Excitation Contribution : 5.2326 % ||T1||/||T2|| : 4.2557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.447659 | | 3 2 | 1 1 | 31 | | 0.447659 | | 4 1 | 1 5 | 25 | | 0.727557 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.078767 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.060188 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.052664 | | 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | -0.049955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194697 Printed all double excitations greater than 0.045750 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= 0.891534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.876508 23.850990 2 0.891532 24.259809 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 -110.138776956080534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8677 % Double Excitation Contribution : 19.1323 % ||T1||/||T2|| : 2.0559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.466359 | | 3 2 | 1 1 | 31 | | 0.466359 | | 4 1 | 1 5 | 25 | | -0.578910 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.281513 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.140887 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.120586 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.140887 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.120586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.179853 Printed all double excitations greater than 0.087481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2330 % Double Excitation Contribution : 5.7670 % ||T1||/||T2|| : 4.0423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.663851 | | 3 2 | 1 1 | 31 | | -0.663851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.060928 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.060928 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.064595 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.064595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.194147 Printed all double excitations greater than 0.048029 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.876508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.876563 23.852492 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -110.153745589679332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9224 % Double Excitation Contribution : 19.0776 % ||T1||/||T2|| : 2.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.466549 | | 3 2 | 1 1 | 31 | | 0.466549 | | 4 1 | 1 5 | 25 | | -0.579055 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.280890 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.140696 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.120431 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.140696 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.120431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.179914 Printed all double excitations greater than 0.087356 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.893394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8552153717 23.2715940611 2 0.8815265108 23.9875565762 3 0.8916448043 24.2628893482 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.175093181581303 @@ 4 2 -110.148782042479809 @@ 4 3 -110.138663748978644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9996 % Double Excitation Contribution (+/-): 0.2252 % / 0.7752 % ||T1||/||T2|| : 9.9477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.421400 | | 3 2 | 1 1 | 31 | | 0.421400 | | 4 1 | 1 5 | 25 | | 0.760469 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.021882 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.027938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3520 % Double Excitation Contribution (+/-): 0.4307 % / 4.2173 % ||T1||/||T2|| : 4.5293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.663858 | | 3 2 | 1 1 | 31 | | 0.663858 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.127205 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.062513 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.051444 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.062513 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.051444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.043118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3125 % Double Excitation Contribution (+/-): 0.2732 % / 1.4143 % ||T1||/||T2|| : 7.6329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.516199 | | 3 2 | 1 1 | 31 | | -0.516199 | | 4 1 | 1 5 | 25 | | 0.642769 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.032572 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.032572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198305 Printed all double excitations greater than 0.025981 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= 0.891645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855214 23.271548 2 0.881524 23.987488 3 0.891642 24.262825 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 -110.138666129120523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9995 % Double Excitation Contribution (+/-): 0.2252 % / 0.7752 % ||T1||/||T2|| : 9.9476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.421423 | | 3 2 | 1 1 | 31 | | 0.421423 | | 4 1 | 1 5 | 25 | | 0.760439 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.021881 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.027936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3520 % Double Excitation Contribution (+/-): 0.4307 % / 4.2173 % ||T1||/||T2|| : 4.5293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.663858 | | 3 2 | 1 1 | 31 | | 0.663858 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.127205 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.062513 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.051444 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.062513 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.051444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.043118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3126 % Double Excitation Contribution (+/-): 0.2732 % / 1.4142 % ||T1||/||T2|| : 7.6329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.516179 | | 3 2 | 1 1 | 31 | | -0.516179 | | 4 1 | 1 5 | 25 | | 0.642804 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.032571 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.032571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198305 Printed all double excitations greater than 0.025980 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= 0.881524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855204 23.271288 2 0.881558 23.988413 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -110.148750557705313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9995 % Double Excitation Contribution (+/-): 0.2252 % / 0.7752 % ||T1||/||T2|| : 9.9476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.421423 | | 3 2 | 1 1 | 31 | | 0.421423 | | 4 1 | 1 5 | 25 | | 0.760439 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.021881 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.027936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3659 % Double Excitation Contribution (+/-): 0.4301 % / 4.2040 % ||T1||/||T2|| : 4.5364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.663904 | | 3 2 | 1 1 | 31 | | 0.663904 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.126883 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.062429 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.051365 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.062429 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.051365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043054 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855218 23.271657 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -110.175090866695882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0014 % Double Excitation Contribution (+/-): 0.2247 % / 0.7739 % ||T1||/||T2|| : 9.9570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.421469 | | 3 2 | 1 1 | 31 | | 0.421469 | | 4 1 | 1 5 | 25 | | 0.760407 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.021864 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.027925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019986 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -110.6648970060 Total MP2 energy: -111.0094891112 Total CC2 energy: -111.0107416692 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4657071 | 12.67254 | 102210.903 | 97.23 | | ^1A1 | 2 | 0.5639951 | 15.34709 | 123782.617 | 98.08 | | ^1A1 | 3 | 0.6816906 | 18.54974 | 149613.789 | 96.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4381666 | 11.92312 | 96166.441 | 99.37 | | ^3A1 | 2 | 0.4920772 | 13.39010 | 107998.463 | 99.53 | | ^3A1 | 3 | 0.6455418 | 17.56608 | 141680.039 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4417460 | 12.02052 | 96952.046 | 96.93 | | ^1B1 | 2 | 0.6452060 | 17.55695 | 141606.344 | 97.86 | | ^1B1 | 3 | 0.6695598 | 18.21965 | 146951.379 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3904485 | 10.62464 | 85693.537 | 99.51 | | ^3B1 | 2 | 0.5839925 | 15.89124 | 128171.536 | 99.41 | | ^3B1 | 3 | 0.6562016 | 17.85615 | 144019.598 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4417460 | 12.02052 | 96952.046 | 96.93 | | ^1B2 | 2 | 0.6452060 | 17.55695 | 141606.344 | 97.86 | | ^1B2 | 3 | 0.6695598 | 18.21965 | 146951.379 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3904485 | 10.62464 | 85693.537 | 99.51 | | ^3B2 | 2 | 0.5839925 | 15.89124 | 128171.536 | 99.41 | | ^3B2 | 3 | 0.6562016 | 17.85615 | 144019.598 | 98.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8946160 | 24.34374 | 196345.505 | 96.55 | | ^1A2 | 2 | 0.8955904 | 24.37025 | 196559.365 | 96.70 | | ^1A2 | 3 | 0.9077412 | 24.70090 | 199226.170 | 96.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8574730 | 23.33303 | 188193.570 | 99.36 | | ^3A2 | 2 | 0.8956589 | 24.37212 | 196574.406 | 98.77 | | ^3A2 | 3 | 0.8980680 | 24.43767 | 197103.136 | 99.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.5450345255 2 ^1A1 -110.4467465615 3 ^1A1 -110.3290510808 1 ^3A1 -110.5725751179 2 ^3A1 -110.5186644584 3 ^3A1 -110.3651999070 1 ^1B1 -110.5689956415 2 ^1B1 -110.3655356874 3 ^1B1 -110.3411819147 1 ^3B1 -110.6202931817 2 ^3B1 -110.4267491739 3 ^3B1 -110.3545400926 1 ^1B2 -110.5689956415 2 ^1B2 -110.3655356874 3 ^1B2 -110.3411819147 1 ^3B2 -110.6202931817 2 ^3B2 -110.4267491739 3 ^3B2 -110.3545400926 1 ^1A2 -110.1161257157 2 ^1A2 -110.1151512947 3 ^1A2 -110.1030004400 1 ^3A2 -110.1532686655 2 ^3A2 -110.1150827645 3 ^3A2 -110.1126736947 Total SCF energy: -110.6648970060 Total RSTAR energy: -111.0107416692 Total CCSD energy: -111.0221114426 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4641316 | 12.62966 | 101865.113 | 96.19 | | ^1A1 | 2 | 0.5591668 | 15.21570 | 122722.916 | 96.81 | | ^1A1 | 3 | 0.6872522 | 18.70108 | 150834.426 | 95.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4377366 | 11.91142 | 96072.071 | 99.18 | | ^3A1 | 2 | 0.4915307 | 13.37523 | 107878.529 | 99.35 | | ^3A1 | 3 | 0.6484837 | 17.64614 | 142325.730 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4378887 | 11.91556 | 96105.463 | 95.46 | | ^1B1 | 2 | 0.6436112 | 17.51355 | 141256.335 | 96.96 | | ^1B1 | 3 | 0.6746417 | 18.35793 | 148066.729 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3892753 | 10.59272 | 85436.054 | 99.29 | | ^3B1 | 2 | 0.5818355 | 15.83255 | 127698.135 | 99.13 | | ^3B1 | 3 | 0.6602640 | 17.96670 | 144911.200 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4378887 | 11.91556 | 96105.463 | 95.46 | | ^1B2 | 2 | 0.6436112 | 17.51355 | 141256.335 | 96.96 | | ^1B2 | 3 | 0.6746417 | 18.35793 | 148066.729 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3892753 | 10.59272 | 85436.054 | 99.29 | | ^3B2 | 2 | 0.5818355 | 15.83255 | 127698.135 | 99.13 | | ^3B2 | 3 | 0.6602640 | 17.96670 | 144911.200 | 98.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8858621 | 24.10553 | 194424.257 | 89.33 | | ^1A2 | 2 | 0.8939829 | 24.32651 | 196206.571 | 95.64 | | ^1A2 | 3 | 0.8981008 | 24.43857 | 197110.341 | 95.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8556060 | 23.28222 | 187783.802 | 99.19 | | ^3A2 | 2 | 0.8883704 | 24.17379 | 194974.764 | 97.60 | | ^3A2 | 3 | 0.8933942 | 24.31049 | 196077.371 | 98.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.5579798318 2 ^1A1 -110.4629446889 3 ^1A1 -110.3348592252 1 ^3A1 -110.5843748769 2 ^3A1 -110.5305806930 3 ^3A1 -110.3736276973 1 ^1B1 -110.5842227277 2 ^1B1 -110.3785002163 3 ^1B1 -110.3474697791 1 ^3B1 -110.6328361349 2 ^3B1 -110.4402759235 3 ^3B1 -110.3618474288 1 ^1B2 -110.5842227277 2 ^1B2 -110.3785002163 3 ^1B2 -110.3474697791 1 ^3B2 -110.6328361349 2 ^3B2 -110.4402759235 3 ^3B2 -110.3618474288 1 ^1A2 -110.1362493390 2 ^1A2 -110.1281285159 3 ^1A2 -110.1240106407 1 ^3A2 -110.1665054768 2 ^3A2 -110.1337410445 3 ^3A2 -110.1287171988 Total SCF energy: -110.6648970060 Total RSTAR energy: -111.0221114426 Total CC3 energy: -111.0303085533 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4631423 | 12.60274 | 101647.984 | 95.45 | | ^1A1 | 2 | 0.5577352 | 15.17675 | 122408.719 | 96.42 | | ^1A1 | 3 | 0.6856642 | 18.65787 | 150485.907 | 94.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4374317 | 11.90312 | 96005.151 | 99.03 | | ^3A1 | 2 | 0.4919735 | 13.38728 | 107975.704 | 99.24 | | ^3A1 | 3 | 0.6482244 | 17.63908 | 142268.818 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4370826 | 11.89362 | 95928.550 | 94.76 | | ^1B1 | 2 | 0.6428299 | 17.49229 | 141084.857 | 96.43 | | ^1B1 | 3 | 0.6732938 | 18.32126 | 147770.908 | 94.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3894778 | 10.59823 | 85480.492 | 99.19 | | ^3B1 | 2 | 0.5814067 | 15.82088 | 127604.014 | 98.98 | | ^3B1 | 3 | 0.6592047 | 17.93787 | 144678.711 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4370826 | 11.89362 | 95928.550 | 94.76 | | ^1B2 | 2 | 0.6428299 | 17.49229 | 141084.857 | 96.43 | | ^1B2 | 3 | 0.6732938 | 18.32126 | 147770.908 | 94.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3894778 | 10.59823 | 85480.492 | 99.19 | | ^3B2 | 2 | 0.5814067 | 15.82088 | 127604.014 | 98.98 | | ^3B2 | 3 | 0.6592047 | 17.93787 | 144678.711 | 98.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8765630 | 23.85249 | 192383.332 | 80.92 | | ^1A2 | 2 | 0.8915316 | 24.25981 | 195668.567 | 94.23 | | ^1A2 | 3 | 0.8962744 | 24.38887 | 196709.492 | 94.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8552177 | 23.27166 | 187698.585 | 99.00 | | ^3A2 | 2 | 0.8815580 | 23.98841 | 193479.614 | 95.37 | | ^3A2 | 3 | 0.8916424 | 24.26282 | 195692.891 | 98.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.5671662544 2 ^1A1 -110.4725733866 3 ^1A1 -110.3446443055 1 ^3A1 -110.5928768955 2 ^3A1 -110.5383350401 3 ^3A1 -110.3820841145 1 ^1B1 -110.5932259173 2 ^1B1 -110.3874786385 3 ^1B1 -110.3570147487 1 ^3B1 -110.6408307708 2 ^3B1 -110.4489018790 3 ^3B1 -110.3711038347 1 ^1B2 -110.5932259173 2 ^1B2 -110.3874786385 3 ^1B2 -110.3570147487 1 ^3B2 -110.6408307708 2 ^3B2 -110.4489018790 3 ^3B2 -110.3711038347 1 ^1A2 -110.1537455897 2 ^1A2 -110.1387769561 3 ^1A2 -110.1340341534 1 ^3A2 -110.1750908667 2 ^3A2 -110.1487505577 3 ^3A2 -110.1386661291 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 17139.660 1722.528 Date and time (Linux) : Wed Oct 9 15:09:56 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 45 minutes 41 seconds Total wall time used in DALTON: 28 minutes 43 seconds Date and time (Linux) : Wed Oct 9 15:09:56 2019 Host name : nazare077.cluster