************************************************************************ *************** 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 14:41:16 2019 Host name : nazare064.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 1.300 ******************************************************************* *********** 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 0.55724406 Isotope 1 6 : 0.00000000 0.00000000 -0.74275594 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 -0.7427559434 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5572440566 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.244688 0.000000 1.000000 0.000000 IC 3.244688 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 155755.79 MHz ( 5.195454 cm-1) @ Nuclear repulsion energy : 36.923076923077 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 0.00141679 0.00360113 0.01201207 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 0.60 seconds Total CPU time used in HERMIT: 0.64 seconds Total wall time used in HERMIT: 0.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.706031 -11.424599 -1.714984 -0.779094 -0.334322 -0.045869 Huckel EWMO eigenvalues for symmetry : 2 -0.831542 -0.191558 Huckel EWMO eigenvalues for symmetry : 3 -0.831542 -0.191558 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:41:16 2019 Host name : nazare064.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 -110.417673567 5.27D+00 -1.10D+02 5 1 1 0 Virial theorem: -V/T = 1.960093 @ MULPOP C 0.03; O -0.03; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.289127586 1.71D+00 -8.71D-01 5 1 1 0 Virial theorem: -V/T = 1.916056 @ MULPOP C -0.57; O 0.57; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -111.365287708 2.59D-01 -7.62D-02 5 1 1 0 Virial theorem: -V/T = 1.936499 @ MULPOP C -0.71; O 0.71; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -111.370010003 8.51D-02 -4.72D-03 5 1 1 0 Virial theorem: -V/T = 1.935976 @ MULPOP C -0.71; O 0.71; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -111.370456138 2.04D-02 -4.46D-04 5 1 1 0 Virial theorem: -V/T = 1.936347 @ MULPOP C -0.74; O 0.74; ----------------------------------------------------------------------------- @ 6 -111.370490081 2.84D-03 -3.39D-05 5 1 1 0 Virial theorem: -V/T = 1.936300 @ MULPOP C -0.74; O 0.74; ----------------------------------------------------------------------------- @ 7 -111.370490807 3.65D-04 -7.26D-07 5 1 1 0 Virial theorem: -V/T = 1.936315 @ MULPOP C -0.74; O 0.74; ----------------------------------------------------------------------------- @ 8 -111.370490820 4.82D-05 -1.28D-08 5 1 1 0 Virial theorem: -V/T = 1.936314 @ MULPOP C -0.74; O 0.74; ----------------------------------------------------------------------------- @ 9 -111.370490820 6.34D-06 -2.39D-10 5 1 1 0 Virial theorem: -V/T = 1.936314 @ MULPOP C -0.74; O 0.74; ----------------------------------------------------------------------------- @ 10 -111.370490820 8.22D-07 -4.52D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -111.370490819877 8.22D-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 -20.64222083 -11.26496708 -1.71888970 -0.80712737 -0.48005984 0.26404097 0.36365522 0.68225129 0.82603149 1.02212331 1.28758917 1.39425880 1.91280269 2.23813757 2.76016923 2.84366646 3.21623093 3.30951292 3.55389771 3.59299422 4.22353494 6.45241205 6.72005037 6.72164940 7.04496720 2 B1 -0.93771524 0.25263701 0.49620004 0.81349417 1.29638436 1.60485497 2.59828688 2.94418975 3.38911283 3.72419687 4.17903924 5.32783577 5.73077462 6.95549085 8.28096622 9.24193281 3 B2 -0.93771524 0.25263701 0.49620004 0.81349417 1.29638436 1.60485497 2.59828688 2.94418975 3.38911283 3.72419687 4.17903924 5.32783577 5.73077462 6.95549085 8.28096622 9.24193281 4 A2 0.82603149 1.91280269 3.21623093 3.55389771 6.72005037 7.04496720 E(LUMO) : 0.25263701 au (symmetry 3) - E(HOMO) : -0.48005984 au (symmetry 1) ------------------------------------------ gap : 0.73269685 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.377 0.076 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -111.370490819877 @ Nuclear repulsion: 36.923076923077 @ Electronic energy: -148.293567742954 @ Final gradient norm: 0.000000822023 Date and time (Linux) : Wed Oct 9 14:41:16 2019 Host name : nazare064.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 0.0009 0.9845 -0.0927 0.0494 -0.0220 0.1132 0.0264 2 C :s -0.0033 -0.0258 0.5937 -0.3065 -0.6601 0.2740 -0.1786 3 C :s -0.0022 0.0096 -0.0481 0.0511 0.0153 -0.3573 -0.4550 4 C :s 0.0028 0.0067 -0.1897 0.1663 -0.2888 3.7095 2.1647 5 C :pz 0.0014 0.0606 0.6764 -0.5890 0.7451 0.1929 0.3569 6 C :pz -0.0119 -0.0733 -0.2146 0.2545 -0.1979 0.1205 0.4577 7 C :pz -0.0003 -0.0214 -0.2130 0.2023 -0.1071 1.5941 -1.6493 8 C :dxx 0.0007 -0.0007 -0.0047 0.0049 -0.0033 -0.0534 -0.0898 9 C :dyy 0.0007 -0.0007 -0.0047 0.0049 -0.0033 -0.0534 -0.0898 10 C :dzz -0.0007 0.0055 0.0354 -0.0239 0.0152 -0.0415 -0.0704 11 C :dxx -0.0009 -0.0024 0.0023 0.0023 0.0038 -0.3014 -0.5201 12 C :dyy -0.0009 -0.0024 0.0023 0.0023 0.0038 -0.3014 -0.5201 13 C :dzz -0.0026 -0.0065 0.0087 0.0177 0.0079 -0.1868 -0.6925 14 C :fxxz 0.0014 0.0042 0.0024 -0.0066 0.0078 -0.0081 -0.0335 15 C :fyyz 0.0014 0.0042 0.0024 -0.0066 0.0078 -0.0081 -0.0335 16 C :fzzz 0.0007 0.0047 0.0066 -0.0087 0.0086 0.0089 -0.0550 17 O :s 0.9939 -0.0237 -0.0784 0.0457 -0.0151 -0.0188 -0.0539 18 O :s -0.0114 -0.0210 0.7180 0.4415 0.2048 -0.2974 -0.0560 19 O :s 0.0118 0.0050 -0.0328 0.0049 -0.0044 0.2401 -0.0476 20 O :s 0.0051 0.0384 -0.3148 0.1910 0.0564 -3.5842 1.4157 21 O :pz -0.0181 -0.0258 -0.4671 1.0136 -0.1063 -0.1611 -0.1285 22 O :pz 0.0152 0.0109 0.1602 -0.1409 0.0449 0.0081 0.3251 23 O :pz 0.0047 0.0017 0.2093 -0.1776 0.0707 0.0816 0.3395 24 O :dxx 0.0002 -0.0001 -0.0005 0.0044 -0.0028 0.0230 -0.0033 25 O :dyy 0.0002 -0.0001 -0.0005 0.0044 -0.0028 0.0230 -0.0033 26 O :dzz 0.0028 0.0053 0.0194 -0.0172 0.0112 0.0206 0.0000 27 O :dxx 0.0025 0.0027 -0.0070 0.0053 -0.0023 0.2104 -0.0405 28 O :dyy 0.0025 0.0027 -0.0070 0.0053 -0.0023 0.2104 -0.0405 29 O :dzz 0.0015 0.0013 -0.0026 0.0061 0.0022 0.2159 -0.1498 30 O :fxxz -0.0003 0.0021 0.0000 -0.0023 0.0041 0.0021 -0.0124 31 O :fyyz -0.0003 0.0021 0.0000 -0.0023 0.0041 0.0021 -0.0124 Orbital 8 9 10 11 12 13 14 1 C :s 0.2452 0.0000 0.1623 0.3833 -0.2785 0.0000 -0.3742 2 C :s 1.1703 0.0000 0.8257 2.2105 -0.8957 0.0000 -1.0820 3 C :s 0.5999 0.0000 -1.1544 -1.2970 -1.8521 0.0000 -4.8068 4 C :s -1.7261 0.0000 3.0925 2.2497 -0.0030 0.0000 0.5706 5 C :pz 0.5060 0.0000 0.1553 -0.3408 -1.2123 0.0000 0.1140 6 C :pz -1.5497 0.0000 -0.6064 -0.6684 1.4533 0.0000 -1.1984 7 C :pz -0.7663 0.0000 1.8551 -0.4853 -0.6953 0.0000 -0.1950 8 C :dxx 0.0291 -0.0060 -0.0945 -0.2274 -0.1104 -0.0033 -0.1842 9 C :dyy 0.0291 0.0060 -0.0945 -0.2274 -0.1104 0.0033 -0.1842 10 C :dzz -0.0459 -0.0000 0.0005 -0.2331 -0.2055 -0.0000 -0.1113 11 C :dxx 0.3921 0.5090 -0.7358 -1.1078 -1.6118 0.3860 -1.6106 12 C :dyy 0.3921 -0.5090 -0.7358 -1.1078 -1.6118 -0.3860 -1.6106 13 C :dzz 0.0535 0.0000 0.4606 -2.0147 -0.3944 0.0000 -0.4972 14 C :fxxz 0.0832 0.0361 0.0271 -0.0294 -0.0432 0.0435 0.0931 15 C :fyyz 0.0832 -0.0361 0.0271 -0.0294 -0.0432 -0.0435 0.0931 16 C :fzzz 0.0286 -0.0000 0.1418 -0.0700 -0.0378 -0.0000 0.2835 17 O :s 0.1473 -0.0000 -0.0434 0.1360 -0.5168 -0.0000 -0.3331 18 O :s 0.3694 -0.0000 0.2572 0.4835 -1.9960 -0.0000 -1.3463 19 O :s 0.0789 -0.0000 0.3530 0.4843 -1.3320 -0.0000 -1.1688 20 O :s -0.1139 -0.0000 -4.9058 0.8779 12.6538 -0.0000 11.1161 21 O :pz -0.2302 0.0000 0.0282 0.0979 -0.2685 0.0000 -0.7093 22 O :pz -0.8321 0.0000 -0.3583 0.3983 -0.1228 0.0000 0.0379 23 O :pz 2.5191 0.0000 -1.0478 -0.0543 -3.0384 0.0000 -4.2522 24 O :dxx -0.0161 0.0144 0.0358 0.0348 -0.0829 0.0030 -0.0981 25 O :dyy -0.0161 -0.0144 0.0358 0.0348 -0.0829 -0.0030 -0.0981 26 O :dzz 0.0151 -0.0000 0.0587 0.0067 -0.0613 -0.0000 -0.0024 27 O :dxx 0.0304 -0.0148 0.3230 0.3730 -1.0854 -0.6440 -1.2176 28 O :dyy 0.0304 0.0148 0.3230 0.3730 -1.0854 0.6440 -1.2176 29 O :dzz -0.1657 0.0000 0.6716 0.2169 -1.0995 -0.0000 0.7303 30 O :fxxz 0.0600 0.0051 0.0182 -0.0292 0.0003 0.0262 -0.0455 31 O :fyyz 0.0600 -0.0051 0.0182 -0.0292 0.0003 -0.0262 -0.0455 32 O :fzzz 0.0806 -0.0000 -0.0127 0.0113 -0.0245 -0.0000 -0.1867 Orbital 15 1 C :s -0.4516 2 C :s -1.5944 3 C :s 1.4991 4 C :s -0.2526 5 C :pz -0.2205 6 C :pz 1.8441 7 C :pz -0.7463 8 C :dxx -0.1304 9 C :dyy -0.1304 10 C :dzz 0.4449 11 C :dxx 0.2485 12 C :dyy 0.2485 13 C :dzz -0.5924 14 C :fxxz -0.3579 15 C :fyyz -0.3579 16 C :fzzz -0.3943 17 O :s 0.1239 18 O :s 0.8493 19 O :s -0.3268 20 O :s 2.0117 21 O :pz -1.3730 22 O :pz 2.8459 23 O :pz 0.3560 24 O :dxx -0.0246 25 O :dyy -0.0246 26 O :dzz -0.0795 27 O :dxx -0.1548 28 O :dyy -0.1548 29 O :dzz -0.6467 30 O :fxxz -0.1425 31 O :fyyz -0.1425 32 O :fzzz -0.1155 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.7301 -0.2167 -0.3748 0.1064 -0.2416 -2.5899 -2.7737 2 C :px -0.1811 0.4433 -2.1775 -0.3995 -2.0959 7.0396 2.2978 3 C :px -0.2122 -1.5016 0.0247 -1.7173 -0.4299 0.6289 -0.0204 4 C :dxz 0.0643 0.0457 -0.1481 -0.1431 -0.1552 0.4960 0.2617 5 C :dxz 0.0466 -0.1342 -0.3154 -1.1906 -2.1681 1.0226 -0.9747 6 C :fxxx 0.0019 -0.0440 0.1230 -0.0065 0.0715 -0.4353 -0.2686 7 C :fxyy 0.0019 -0.0440 0.1230 -0.0065 0.0715 -0.4353 -0.2686 8 C :fxzz 0.0192 -0.0477 0.0602 -0.1291 -0.1153 -0.2170 -0.3514 9 O :px 0.8625 0.3777 0.1568 -0.5192 0.0463 -0.0500 0.9733 10 O :px -0.1213 -0.0896 0.1776 -0.0278 2.3894 -1.0824 -0.7492 11 O :px -0.1714 0.6662 1.7430 2.9122 1.4696 -1.7362 1.3447 12 O :dxz -0.0318 0.0040 0.0093 0.0094 -0.0168 0.1224 0.0341 13 O :dxz -0.0068 -0.0175 -0.2329 -0.3840 -0.2711 1.1546 -1.3056 14 O :fxxx 0.0011 0.0093 0.0082 0.0299 -0.1020 0.0242 0.1001 15 O :fxyy 0.0011 0.0093 0.0082 0.0299 -0.1020 0.0242 0.1001 16 O :fxzz 0.0085 0.0026 0.0516 0.0447 -0.0771 -0.1578 0.0271 Orbital 8 9 10 11 1 C :px -0.0000 -0.0438 0.5518 0.2690 2 C :px 0.0000 0.3253 6.1203 0.9457 3 C :px -0.0000 0.3520 -0.5353 -0.2087 4 C :dxz -0.0000 -0.2466 0.6526 -0.1297 5 C :dxz -0.0000 1.3232 0.8452 0.7628 6 C :fxxx -0.2023 -0.0430 -0.8709 0.1114 7 C :fxyy 0.6068 -0.0430 -0.8709 0.1114 8 C :fxzz -0.0000 0.9731 -0.3795 -0.2209 9 O :px 0.0000 1.0115 0.2223 4.2084 10 O :px 0.0000 -2.9365 -1.8269 -6.6964 11 O :px 0.0000 -0.8717 -0.9996 -1.3061 12 O :dxz -0.0000 0.1075 0.0243 0.0380 13 O :dxz -0.0000 -0.0894 0.7753 0.7293 14 O :fxxx -0.0052 0.0806 0.0406 0.3873 15 O :fxyy 0.0155 0.0806 0.0406 0.3873 16 O :fxzz 0.0000 0.1044 -0.0968 0.5198 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.7301 -0.2167 -0.3748 0.1064 -0.2416 -2.5899 -2.7737 2 C :py -0.1811 0.4433 -2.1775 -0.3995 -2.0959 7.0396 2.2978 3 C :py -0.2122 -1.5016 0.0247 -1.7173 -0.4299 0.6289 -0.0204 4 C :dyz 0.0643 0.0457 -0.1481 -0.1431 -0.1552 0.4960 0.2617 5 C :dyz 0.0466 -0.1342 -0.3154 -1.1906 -2.1681 1.0226 -0.9747 6 C :fxxy 0.0019 -0.0440 0.1230 -0.0065 0.0715 -0.4353 -0.2686 7 C :fyyy 0.0019 -0.0440 0.1230 -0.0065 0.0715 -0.4353 -0.2686 8 C :fyzz 0.0192 -0.0477 0.0602 -0.1291 -0.1153 -0.2170 -0.3514 9 O :py 0.8625 0.3777 0.1568 -0.5192 0.0463 -0.0500 0.9733 10 O :py -0.1213 -0.0896 0.1776 -0.0278 2.3894 -1.0824 -0.7492 11 O :py -0.1714 0.6662 1.7430 2.9122 1.4696 -1.7362 1.3447 12 O :dyz -0.0318 0.0040 0.0093 0.0094 -0.0168 0.1224 0.0341 13 O :dyz -0.0068 -0.0175 -0.2329 -0.3840 -0.2711 1.1546 -1.3056 14 O :fxxy 0.0011 0.0093 0.0082 0.0299 -0.1020 0.0242 0.1001 15 O :fyyy 0.0011 0.0093 0.0082 0.0299 -0.1020 0.0242 0.1001 16 O :fyzz 0.0085 0.0026 0.0516 0.0447 -0.0771 -0.1578 0.0271 Orbital 8 9 10 11 1 C :py 0.0000 -0.0438 0.5518 0.2690 2 C :py -0.0000 0.3253 6.1203 0.9457 3 C :py -0.0000 0.3520 -0.5353 -0.2087 4 C :dyz -0.0000 -0.2466 0.6526 -0.1297 5 C :dyz -0.0000 1.3232 0.8452 0.7628 6 C :fxxy 0.6068 -0.0430 -0.8709 0.1114 7 C :fyyy -0.2023 -0.0430 -0.8709 0.1114 8 C :fyzz 0.0000 0.9731 -0.3795 -0.2209 9 O :py 0.0000 1.0115 0.2223 4.2084 10 O :py 0.0000 -2.9365 -1.8269 -6.6964 11 O :py 0.0000 -0.8717 -0.9996 -1.3061 12 O :dyz -0.0000 0.1075 0.0243 0.0380 13 O :dyz -0.0000 -0.0894 0.7753 0.7293 14 O :fxxy 0.0155 0.0806 0.0406 0.3873 15 O :fyyy -0.0052 0.0806 0.0406 0.3873 16 O :fyzz 0.0000 0.1044 -0.0968 0.5198 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0120 0.0065 0.8673 -0.8111 -0.2262 1.0964 2 C :dxy 1.0180 -0.7720 -0.6321 -0.2773 -0.3299 0.1761 3 C :fxyz 0.0723 -0.0870 -0.7144 -1.3263 -0.2264 0.9472 4 O :dxy 0.0288 -0.0061 0.0442 -0.0520 -1.0942 -0.4819 5 O :dxy -0.0296 1.2881 0.3332 1.3085 0.9746 -0.8566 6 O :fxyz 0.0102 -0.0524 -0.1416 -0.0897 -0.5256 1.3742 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 14:41:16 2019 Host name : nazare064.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 : -111.7158003241793125 Iter. 1: Coupled cluster CC2 energy : -111.7157831067994636 Iter. 2: Coupled cluster CC2 energy : -111.7171129801489542 Iter. 3: Coupled cluster CC2 energy : -111.7172193537613083 Iter. 4: Coupled cluster CC2 energy : -111.7171787032840768 Iter. 5: Coupled cluster CC2 energy : -111.7171795539255328 Iter. 6: Coupled cluster CC2 energy : -111.7171804921665341 Iter. 7: Coupled cluster CC2 energy : -111.7171804497971124 Iter. 8: Coupled cluster CC2 energy : -111.7171804257321810 Iter. 9: Coupled cluster CC2 energy : -111.7171804291802886 CC2 energy converged to within 0.10D-07 is -111.717180429180 Final 2-norm of the CC vector function: 1.97664002D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.3704908199 Total MP2 energy: -111.7158003242 Total CC2 energy: -111.7171804292 +--------------------------------------------+ ! 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 0.4763507847 12.9621642219 2 0.5701192752 15.5137346440 3 0.7045583726 19.1720085750 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.240829644453498 @@ 1 2 -111.147061153942801 @@ 1 3 -111.012622056586537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1049 % Double Excitation Contribution : 2.8951 % ||T1||/||T2|| : 5.7914 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 | | 0.979242 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.062680 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.071474 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.054961 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.054961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197084 Printed all double excitations greater than 0.034030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0623 % Double Excitation Contribution : 1.9377 % ||T1||/||T2|| : 7.1139 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 | | 0.976122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.028882 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.086612 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | -0.029545 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | -0.029545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0653 % Double Excitation Contribution : 3.9347 % ||T1||/||T2|| : 4.9411 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 | | 0.962500 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.064265 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.056156 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.056456 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.055814 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.056456 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.055814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196026 Printed all double excitations greater than 0.039672 -------------------------- 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 0.4478947518 12.1878361771 2 0.4983197703 13.5599707292 3 0.6697106098 18.2237527119 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.269285677372324 @@ 1 2 -111.218860658874235 @@ 1 3 -111.047469819409898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3360 % Double Excitation Contribution (+/-): 0.1623 % / 0.5017 % ||T1||/||T2|| : 12.2311 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 | | 0.931479 | | 1 1 | 2 5 | 110 | | 0.325143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028146 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.016637 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.017114 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (+) 9425 | -0.016590 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024368 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (+) 11585 | -0.016590 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5259 % Double Excitation Contribution (+/-): 0.0987 % / 0.3754 % ||T1||/||T2|| : 14.4891 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 | | -0.329748 | | 1 1 | 2 5 | 110 | | 0.932807 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.032099 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.019006 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.014098 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.014098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.013771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8007 % Double Excitation Contribution (+/-): 0.4088 % / 0.7905 % ||T1||/||T2|| : 9.0766 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 | | 0.968945 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.026976 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.023388 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.027129 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (+) 9535 | -0.023320 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.026843 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.023388 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.027129 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (+) 11710 | -0.023320 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.026843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021902 ******************************************************************************* -------------------------- 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 0.4470525165 12.1649177896 2 0.6314274795 17.1820157461 3 0.6829122282 18.5829870239 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.270127912640746 @@ 2 2 -111.085752949654619 @@ 2 3 -111.034268200955353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8833 % Double Excitation Contribution : 3.1167 % ||T1||/||T2|| : 5.5754 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 | | 0.977900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.071080 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.091374 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.040527 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.035721 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.040866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7941 % Double Excitation Contribution : 2.2059 % ||T1||/||T2|| : 6.6584 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 | | 0.968148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.030296 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.036073 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.033955 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.050887 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.038559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9201 % Double Excitation Contribution : 4.0799 % ||T1||/||T2|| : 4.8487 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 | | 0.947841 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.057555 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.046821 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.069081 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.057333 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.058826 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.055761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195878 Printed all double excitations greater than 0.040398 ******************************************************************************* -------------------------- 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 0.3849458022 10.4749081249 2 0.5750665055 15.6483556266 3 0.6616719086 18.0050085246 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.332234626933925 @@ 2 2 -111.142113923710653 @@ 2 3 -111.055508520626333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5082 % Double Excitation Contribution (+/-): 0.1017 % / 0.3901 % ||T1||/||T2|| : 14.2247 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 | | 0.931885 | | 2 1 | 2 5 | 62 | | 0.292666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.016865 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026873 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.017632 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.015968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199508 Printed all double excitations greater than 0.014025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3847 % Double Excitation Contribution (+/-): 0.1428 % / 0.4725 % ||T1||/||T2|| : 12.7087 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 | | -0.323727 | | 2 1 | 2 5 | 62 | | 0.911101 | | 2 1 | 3 5 | 63 | | -0.218366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.023913 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021407 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.016858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6733 % Double Excitation Contribution (+/-): 0.4015 % / 0.9252 % ||T1||/||T2|| : 8.6242 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 | | 0.924495 | | 2 1 | 2 4 | 47 | | 0.279688 | | 2 1 | 3 4 | 48 | | -0.204043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.027839 | | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.023099 | | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.025152 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (+) 7563 | -0.024387 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.026202 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.023448 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.027756 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | -0.023583 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.026504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023036 ******************************************************************************* -------------------------- 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 0.4470525165 12.1649177896 2 0.6314274795 17.1820157461 3 0.6829122282 18.5829870239 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.270127912640731 @@ 3 2 -111.085752949654633 @@ 3 3 -111.034268200955353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8833 % Double Excitation Contribution : 3.1167 % ||T1||/||T2|| : 5.5754 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 | | 0.977900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.071080 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.091374 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.040866 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.035721 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.040527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7941 % Double Excitation Contribution : 2.2059 % ||T1||/||T2|| : 6.6584 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 | | 0.968148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.030296 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.036073 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.033955 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.038559 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.050887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9201 % Double Excitation Contribution : 4.0799 % ||T1||/||T2|| : 4.8487 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 | | 0.947841 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.057555 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.046821 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.058826 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.055761 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.069081 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.057333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195878 Printed all double excitations greater than 0.040398 ******************************************************************************* -------------------------- 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 0.3849458022 10.4749081249 2 0.5750665055 15.6483556266 3 0.6616719086 18.0050085246 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.332234626933911 @@ 3 2 -111.142113923710667 @@ 3 3 -111.055508520626319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5082 % Double Excitation Contribution (+/-): 0.1017 % / 0.3901 % ||T1||/||T2|| : 14.2247 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 | | 0.931885 | | 3 1 | 2 5 | 62 | | 0.292666 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.016865 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026873 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.015968 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.017632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199508 Printed all double excitations greater than 0.014025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3847 % Double Excitation Contribution (+/-): 0.1428 % / 0.4725 % ||T1||/||T2|| : 12.7087 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 | | -0.323727 | | 3 1 | 2 5 | 62 | | 0.911101 | | 3 1 | 3 5 | 63 | | -0.218366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.023913 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021407 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.016858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6733 % Double Excitation Contribution (+/-): 0.4015 % / 0.9252 % ||T1||/||T2|| : 8.6242 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 | | 0.924495 | | 3 1 | 2 4 | 47 | | 0.279688 | | 3 1 | 3 4 | 48 | | -0.204043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.027839 | | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.023099 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.027756 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.026504 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.025152 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | -0.024387 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.026202 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.023448 | | 2 2 3 1 | 3 10 1 4 | 48 55 | (+) 21108 | 0.023583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023036 ******************************************************************************* -------------------------- 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 0.8293814865 22.5686182846 2 0.8307236595 22.6051406700 3 0.9173645898 24.9627603129 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.887798942722597 @@ 4 2 -110.886456769716801 @@ 4 3 -110.799815839408353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9911 % Double Excitation Contribution : 3.0089 % ||T1||/||T2|| : 5.6775 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 | | 0.658948 | | 3 2 | 1 1 | 31 | | -0.658948 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.038111 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.038111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6807 % Double Excitation Contribution : 3.3193 % ||T1||/||T2|| : 5.3969 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 | | 0.664731 | | 3 2 | 1 1 | 31 | | 0.664731 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.038949 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.036460 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.036460 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.039735 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.038949 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.039735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9534 % Double Excitation Contribution : 3.0466 % ||T1||/||T2|| : 5.6412 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 | | 0.980508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.080040 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.053267 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | 0.041487 | | 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | -0.049099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196930 Printed all double excitations greater than 0.034909 ******************************************************************************* -------------------------- 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 0.8042140290 21.8837769295 2 0.8292636220 22.5654110291 3 0.8906008010 24.2344805738 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.912966400204681 @@ 4 2 -110.887916807199474 @@ 4 3 -110.826579628176248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1405 % Double Excitation Contribution (+/-): 0.2550 % / 0.6045 % ||T1||/||T2|| : 10.7400 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 | | 0.624119 | | 2 3 | 2 1 | 47 | | 0.203293 | | 3 2 | 1 1 | 31 | | 0.624119 | | 3 2 | 2 1 | 32 | | 0.203293 | | 4 1 | 1 5 | 25 | | 0.264238 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005113 | | 3 2 1 1 | 5 1 4 3 | 50 31 | (-) 3290 | -0.003957 | | 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | 0.004339 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005113 | | 3 2 1 1 | 1 5 3 4 | 31 50 | (-) 5323 | 0.003957 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.004818 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.004569 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.004818 | | 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | -0.004339 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.004569 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | -0.004655 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | 0.004008 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.003736 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.004946 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005203 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005713 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.004861 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (+) 6691 | 0.004438 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.005203 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.004861 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (+) 8162 | 0.004438 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005713 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | -0.004008 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | -0.004655 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.003736 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.004946 | | 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.004230 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.006076 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005957 | | 4 1 1 1 | 1 4 1 4 | 1 85 | (+) 16705 | -0.003802 | | 4 1 1 1 | 1 4 1 4 | 1 85 | (-) 16705 | 0.003711 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.012541 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.017180 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.004835 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.006540 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.006313 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.007409 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.008855 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.004265 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | -0.004689 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.013315 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | -0.004196 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.011659 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012048 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.007104 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.004828 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | -0.003818 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.005275 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.009539 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.009972 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.011904 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.013541 | | 4 1 1 1 | 3 18 3 5 | 15 126 | (-) 19179 | 0.004129 | | 4 1 1 1 | 4 18 3 5 | 16 126 | (+) 19180 | -0.003802 | | 4 1 1 1 | 4 18 3 5 | 16 126 | (-) 19180 | 0.003711 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.013315 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012048 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.004828 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.005275 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.014883 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.013973 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004864 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.005248 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | -0.004915 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.003781 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.003939 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.007104 | | 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.004230 | | 3 1 2 1 | 4 3 1 4 | 34 84 | (+) 16678 | 0.004152 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.003781 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.006076 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005957 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.012541 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.017180 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.004835 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | 0.006540 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.006313 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.007409 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.008855 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.004265 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | -0.004689 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.011659 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.004636 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.005430 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.009539 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.009972 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.011904 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.013541 | | 2 1 3 1 | 15 3 1 4 | 60 84 | (-) 16704 | 0.004129 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.014883 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.013973 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004864 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.005248 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | -0.004915 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.003939 | | 2 1 3 1 | 4 17 1 5 | 49 125 | (+) 19153 | 0.004152 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | 0.004196 | | 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | 0.003818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.003708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8876 % Double Excitation Contribution (+/-): 0.3092 % / 0.8032 % ||T1||/||T2|| : 9.4285 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 | | -0.665041 | | 3 2 | 1 1 | 31 | | 0.665041 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 3271 | -0.006524 | | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005928 | | 3 2 1 1 | 5 1 4 3 | 50 31 | (-) 3290 | -0.004285 | | 3 2 1 1 | 1 1 5 3 | 61 31 | (-) 3301 | -0.005400 | | 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | 0.004946 | | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | -0.006702 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4907 | -0.005084 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | -0.005928 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 5014 | -0.005084 | | 3 2 1 1 | 1 5 3 4 | 31 50 | (-) 5323 | -0.004285 | | 3 2 1 1 | 1 1 3 5 | 31 61 | (+) 6511 | -0.007653 | | 3 2 1 1 | 1 1 3 5 | 31 61 | (-) 6511 | -0.005400 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.017438 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.010120 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.007503 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010120 | | 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.004946 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.007503 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | -0.005083 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | 0.005133 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.005382 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005083 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005382 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | -0.005083 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.005382 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.005133 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.005083 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005382 | | 4 1 2 2 | 4 10 1 1 | 79 85 | (-) 9151 | 0.005701 | | 1 1 3 2 | 22 1 1 1 | 103 76 | (-) 8203 | -0.005701 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.005203 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.006626 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.006510 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.013339 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.019219 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.005203 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.006477 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.006618 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.008022 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.009826 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.004839 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | -0.005096 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.015566 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.013572 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012977 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.008316 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.004921 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | -0.004440 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.006141 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.010593 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.011111 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.013137 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.014941 | | 4 1 1 1 | 3 18 3 5 | 15 126 | (-) 19179 | -0.004500 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.015566 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.012977 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | 0.004921 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | -0.006141 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.018873 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.015705 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | 0.005448 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | -0.005716 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005334 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | 0.004382 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | 0.008316 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.005203 | | 3 1 2 1 | 4 3 1 4 | 34 84 | (+) 16678 | 0.004483 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | -0.006626 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.006510 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.013339 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.019219 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.005203 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.006477 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.006618 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.008022 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.009826 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.004839 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.005096 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.013572 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.010593 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.011111 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.013137 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.014941 | | 2 1 3 1 | 15 3 1 4 | 60 84 | (-) 16704 | 0.004500 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.018873 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.015705 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.005448 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.005716 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | -0.005334 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004382 | | 2 1 3 1 | 4 17 1 5 | 49 125 | (+) 19153 | -0.004483 | | 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | -0.004440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.004219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4458 % Double Excitation Contribution (+/-): 0.1115 % / 0.4427 % ||T1||/||T2|| : 13.3959 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 | | 0.959279 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.018300 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.021312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014889 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 : -111.7171804291802886 Iter. 1: Coupled cluster CCSD energy : -111.7242726239198589 Iter. 2: Coupled cluster CCSD energy : -111.7284323927519551 Iter. 3: Coupled cluster CCSD energy : -111.7283190169500386 Iter. 4: Coupled cluster CCSD energy : -111.7282976021017049 Iter. 5: Coupled cluster CCSD energy : -111.7283033948585711 Iter. 6: Coupled cluster CCSD energy : -111.7283027125542958 Iter. 7: Coupled cluster CCSD energy : -111.7283026799285039 Iter. 8: Coupled cluster CCSD energy : -111.7283026763345362 CCSD energy converged to within 0.10D-07 is -111.728302676335 Final 2-norm of the CC vector function: 1.55801990D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.3704908199 Total RSTAR energy: -111.7171804292 Total CCSD energy: -111.7283026763 +--------------------------------------------+ ! 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 0.4744968246 12.9117154003 2 0.5651399632 15.3782406723 3 0.7101016672 19.3228492943 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.253805851744090 @@ 1 2 -111.163162713088852 @@ 1 3 -111.018201009135680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9730 % Double Excitation Contribution : 4.0270 % ||T1||/||T2|| : 4.8818 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 | | 0.973419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.066906 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.088398 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.044956 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.061065 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.061065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195932 Printed all double excitations greater than 0.040135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7442 % Double Excitation Contribution : 3.2558 % ||T1||/||T2|| : 5.4511 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 | | 0.969639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.044868 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.116127 | | 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | -0.041714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8139 % Double Excitation Contribution : 4.1861 % ||T1||/||T2|| : 4.7842 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 | | 0.959373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.060349 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.059691 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.046144 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.049174 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.052297 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.049174 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.052297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195769 Printed all double excitations greater than 0.040920 -------------------------- 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 0.4472321141 12.1698048880 2 0.4977183289 13.5436046770 3 0.6726489906 18.3037101204 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.281070562227853 @@ 1 2 -111.230584347398377 @@ 1 3 -111.055653685780044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1213 % Double Excitation Contribution (+/-): 0.1584 % / 0.7203 % ||T1||/||T2|| : 10.6208 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 | | 0.935983 | | 1 1 | 2 5 | 110 | | 0.308628 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.034303 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.020537 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.028354 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.028354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3289 % Double Excitation Contribution (+/-): 0.0927 % / 0.5784 % ||T1||/||T2|| : 12.1661 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 | | -0.312335 | | 1 1 | 2 5 | 110 | | 0.937648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.040771 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.023743 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.016648 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.016648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7916 % Double Excitation Contribution (+/-): 0.3598 % / 0.8486 % ||T1||/||T2|| : 9.0417 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 | | 0.966059 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.024396 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | 0.022435 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | 0.023139 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.025044 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.026100 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.025044 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.026100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021986 ******************************************************************************* -------------------------- 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 0.4429908671 12.0543946862 2 0.6296704073 17.1342033780 3 0.6875994904 18.7105339159 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.285311809234798 @@ 2 2 -111.098632269060374 @@ 2 3 -111.040703185932159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3469 % Double Excitation Contribution : 4.6531 % ||T1||/||T2|| : 4.5267 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 | | 0.970001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081507 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118152 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.045189 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047030 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.048722 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.046154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195291 Printed all double excitations greater than 0.043142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7916 % Double Excitation Contribution : 3.2084 % ||T1||/||T2|| : 5.4926 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 | | 0.963352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.038452 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.041461 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.045448 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.065503 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.046086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196765 Printed all double excitations greater than 0.035824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5809 % Double Excitation Contribution : 4.4191 % ||T1||/||T2|| : 4.6507 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 | | 0.941944 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.052700 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.044639 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.066392 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.055654 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.052378 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.051869 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | 0.049368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.042043 ******************************************************************************* -------------------------- 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 0.3839633891 10.4481753043 2 0.5725491006 15.5798535557 3 0.6649974769 18.0955018419 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.344339287199915 @@ 2 2 -111.155753575727900 @@ 2 3 -111.063305199459819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2905 % Double Excitation Contribution (+/-): 0.0968 % / 0.6127 % ||T1||/||T2|| : 11.8295 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 | | 0.932561 | | 2 1 | 2 5 | 62 | | 0.287441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.022744 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036759 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.021158 | | 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | 0.017023 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.018057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0811 % Double Excitation Contribution (+/-): 0.1420 % / 0.7769 % ||T1||/||T2|| : 10.3838 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 | | -0.317117 | | 2 1 | 2 5 | 62 | | 0.911776 | | 2 1 | 3 5 | 63 | | -0.219165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.032462 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.031205 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.020936 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.020153 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.019719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6451 % Double Excitation Contribution (+/-): 0.3307 % / 1.0241 % ||T1||/||T2|| : 8.5328 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 | | 0.915984 | | 2 1 | 2 4 | 47 | | 0.295529 | | 2 1 | 3 4 | 48 | | -0.215798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.025808 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.024256 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.025298 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.025081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023280 ******************************************************************************* -------------------------- 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 0.4429908671 12.0543946862 2 0.6296704073 17.1342033780 3 0.6875994904 18.7105339159 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.285311809234784 @@ 3 2 -111.098632269060317 @@ 3 3 -111.040703185932159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3469 % Double Excitation Contribution : 4.6531 % ||T1||/||T2|| : 4.5267 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 | | 0.970001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081507 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118152 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.046154 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047030 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.048722 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.045189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195291 Printed all double excitations greater than 0.043142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7916 % Double Excitation Contribution : 3.2084 % ||T1||/||T2|| : 5.4926 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 | | 0.963352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.038452 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.041461 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.045448 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.046086 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.065503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196765 Printed all double excitations greater than 0.035824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5809 % Double Excitation Contribution : 4.4191 % ||T1||/||T2|| : 4.6507 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 | | 0.941944 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.052700 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.044639 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.052378 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.051869 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.066392 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.055654 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | 0.049368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.042043 ******************************************************************************* -------------------------- 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 0.3839633891 10.4481753043 2 0.5725491006 15.5798535557 3 0.6649974769 18.0955018419 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.344339287199915 @@ 3 2 -111.155753575727843 @@ 3 3 -111.063305199459819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2905 % Double Excitation Contribution (+/-): 0.0968 % / 0.6127 % ||T1||/||T2|| : 11.8295 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 | | 0.932561 | | 3 1 | 2 5 | 62 | | 0.287441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.022744 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036759 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018057 | | 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | 0.017023 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.021158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0811 % Double Excitation Contribution (+/-): 0.1420 % / 0.7769 % ||T1||/||T2|| : 10.3838 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 | | -0.317117 | | 3 1 | 2 5 | 62 | | 0.911776 | | 3 1 | 3 5 | 63 | | -0.219165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.019719 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.032462 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.031205 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.020936 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.020153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6451 % Double Excitation Contribution (+/-): 0.3307 % / 1.0241 % ||T1||/||T2|| : 8.5328 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 | | 0.915984 | | 3 1 | 2 4 | 47 | | 0.295529 | | 3 1 | 3 4 | 48 | | -0.215798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.025808 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.025298 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.025081 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.024256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023280 ******************************************************************************* -------------------------- 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 0.8238447715 22.4179566078 2 0.8270534683 22.5052696870 3 0.9024087865 24.5557922045 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.904457904791428 @@ 4 2 -110.901249208076067 @@ 4 3 -110.825893889813798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3308 % Double Excitation Contribution : 6.6692 % ||T1||/||T2|| : 3.7409 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 | | 0.645973 | | 3 2 | 1 1 | 31 | | 0.645973 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.113336 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.074867 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.053277 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.074867 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.053277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.193216 Printed all double excitations greater than 0.051650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1128 % Double Excitation Contribution : 3.8872 % ||T1||/||T2|| : 4.9724 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 | | 0.654134 | | 3 2 | 1 1 | 31 | | -0.654134 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.045190 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.045190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.196074 Printed all double excitations greater than 0.039432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4895 % Double Excitation Contribution : 9.5105 % ||T1||/||T2|| : 3.0846 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 | | 0.939499 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.170333 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.093939 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.071063 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.093939 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.062977 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.071063 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.069799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.190252 Printed all double excitations greater than 0.061678 ******************************************************************************* -------------------------- 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 0.8021367251 21.8272506149 2 0.8212449502 22.3472118701 3 0.8849534370 24.0808079815 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.926165951261183 @@ 4 2 -110.907057726145254 @@ 4 3 -110.843349239357210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9975 % Double Excitation Contribution (+/-): 0.2334 % / 0.7691 % ||T1||/||T2|| : 9.9371 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 | | 0.623104 | | 2 3 | 2 1 | 47 | | 0.206121 | | 3 2 | 1 1 | 31 | | 0.623104 | | 3 2 | 2 1 | 32 | | 0.206121 | | 4 1 | 1 5 | 25 | | 0.254795 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.020975 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.020975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9619 % Double Excitation Contribution (+/-): 0.2744 % / 1.7637 % ||T1||/||T2|| : 6.9328 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 | | -0.656832 | | 3 2 | 1 1 | 31 | | 0.656832 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.060236 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.038913 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.038913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.197951 Printed all double excitations greater than 0.028553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0050 % Double Excitation Contribution (+/-): 0.1119 % / 0.8831 % ||T1||/||T2|| : 9.9750 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 | | 0.960210 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.027999 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.034606 | | 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | 0.020232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019950 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 : -111.7283026763345362 Iter. 1: Coupled cluster CC3 energy : -111.7367926189966596 Iter. 2: Coupled cluster CC3 energy : -111.7369223975307477 Iter. 3: Coupled cluster CC3 energy : -111.7370811779755826 Iter. 4: Coupled cluster CC3 energy : -111.7370961303207650 Iter. 5: Coupled cluster CC3 energy : -111.7370918513389881 Iter. 6: Coupled cluster CC3 energy : -111.7370923588593996 Iter. 7: Coupled cluster CC3 energy : -111.7370923481137766 Iter. 8: Coupled cluster CC3 energy : -111.7370923376914789 Iter. 9: Coupled cluster CC3 energy : -111.7370923370319389 CC3 energy converged to within 0.10D-07 is -111.737092337032 Final 2-norm of the CC vector function: 1.16501999D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.3704908199 Total RSTAR energy: -111.7283026763 Total CC3 energy: -111.7370923370 +--------------------------------------------+ ! 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= 0.710102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4729360285 12.8692439779 2 0.5634281641 15.3316602482 3 0.7088211907 19.2880057563 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.264156308544983 @@ 1 2 -111.173664172926934 @@ 1 3 -111.028271146332330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1252 % Double Excitation Contribution : 4.8748 % ||T1||/||T2|| : 4.4174 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 | | 0.969142 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.077689 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.096433 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.049061 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.068913 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.068913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195064 Printed all double excitations greater than 0.044158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3221 % Double Excitation Contribution : 3.6779 % ||T1||/||T2|| : 5.1175 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 | | 0.968262 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.047463 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.122650 | | 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | -0.042473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5384 % Double Excitation Contribution : 5.4616 % ||T1||/||T2|| : 4.1605 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 | | 0.952258 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.073452 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.065900 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.059815 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.060879 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.059377 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.060879 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.059377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194462 Printed all double excitations greater than 0.046740 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= 0.708821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472936 12.869243 2 0.563428 15.331659 3 0.708819 19.287939 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.028273603159747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1252 % Double Excitation Contribution : 4.8748 % ||T1||/||T2|| : 4.4174 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 | | 0.969142 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.077689 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.096433 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.049061 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.068913 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.068913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195064 Printed all double excitations greater than 0.044158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3221 % Double Excitation Contribution : 3.6779 % ||T1||/||T2|| : 5.1175 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 | | 0.968262 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.047464 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.122650 | | 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | -0.042473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5384 % Double Excitation Contribution : 5.4616 % ||T1||/||T2|| : 4.1605 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 | | 0.952259 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.073452 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.065900 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.059815 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.060879 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.059377 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.060879 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.059377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194462 Printed all double excitations greater than 0.046740 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= 0.563428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473025 12.871652 2 0.563488 15.333290 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.173604286191903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1668 % Double Excitation Contribution : 4.8332 % ||T1||/||T2|| : 4.4373 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 | | 0.969360 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.077062 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.095991 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.048880 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.068568 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.068568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195107 Printed all double excitations greater than 0.043969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3405 % Double Excitation Contribution : 3.6595 % ||T1||/||T2|| : 5.1309 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 | | 0.968339 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.047334 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.122342 | | 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | -0.042480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196306 Printed all double excitations greater than 0.038259 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473078 12.873108 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.264014314258503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1898 % Double Excitation Contribution : 4.8102 % ||T1||/||T2|| : 4.4485 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 | | 0.969481 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.076714 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.095747 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.048785 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.068368 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.068368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043864 -------------------------- 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= 0.672649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4463177969 12.1449250509 2 0.4978009717 13.5458535011 3 0.6725584684 18.3012468868 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.290774540141882 @@ 1 2 -111.239291365328725 @@ 1 3 -111.064533868648851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9497 % Double Excitation Contribution (+/-): 0.1908 % / 0.8595 % ||T1||/||T2|| : 9.7063 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 | | 0.935651 | | 1 1 | 2 5 | 110 | | 0.306905 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037825 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.021665 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031814 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2161 % Double Excitation Contribution (+/-): 0.1109 % / 0.6730 % ||T1||/||T2|| : 11.2499 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 | | -0.299565 | | 1 1 | 2 5 | 110 | | 0.941186 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.044801 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.024541 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.018478 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.018478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4177 % Double Excitation Contribution (+/-): 0.4896 % / 1.0927 % ||T1||/||T2|| : 7.8866 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 | | 0.964078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.028039 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | 0.028659 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | 0.029440 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.030508 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.029402 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.030508 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.029402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025158 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= 0.672558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446318 12.144924 2 0.497801 13.545852 3 0.672558 18.301240 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.064534136520308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9497 % Double Excitation Contribution (+/-): 0.1908 % / 0.8595 % ||T1||/||T2|| : 9.7063 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 | | 0.935651 | | 1 1 | 2 5 | 110 | | 0.306905 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037825 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.021665 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031814 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2161 % Double Excitation Contribution (+/-): 0.1109 % / 0.6730 % ||T1||/||T2|| : 11.2499 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 | | -0.299564 | | 1 1 | 2 5 | 110 | | 0.941187 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.044801 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.024541 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.018478 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.018478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4177 % Double Excitation Contribution (+/-): 0.4896 % / 1.0927 % ||T1||/||T2|| : 7.8866 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 | | 0.964078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.028039 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | 0.028659 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | 0.029440 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.030508 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.029402 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.030508 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.029402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025158 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= 0.497801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446395 12.147029 2 0.497806 13.546004 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.239285849979510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9582 % Double Excitation Contribution (+/-): 0.1892 % / 0.8526 % ||T1||/||T2|| : 9.7463 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 | | 0.935688 | | 1 1 | 2 5 | 110 | | 0.306944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037601 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.021614 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031648 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2219 % Double Excitation Contribution (+/-): 0.1099 % / 0.6682 % ||T1||/||T2|| : 11.2923 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 | | -0.300187 | | 1 1 | 2 5 | 110 | | 0.941023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.044553 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.024509 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.018393 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.018393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017642 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.446395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446418 12.147643 Converged root to diff. -0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.290674643698154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9603 % Double Excitation Contribution (+/-): 0.1888 % / 0.8509 % ||T1||/||T2|| : 9.7561 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 | | 0.935708 | | 1 1 | 2 5 | 110 | | 0.306916 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037550 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.021604 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031610 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020393 ******************************************************************************* -------------------------- 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= 0.687599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4417076416 12.0194763444 2 0.6285354989 17.1033209507 3 0.6864601072 18.6795297224 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.295384695418065 @@ 2 2 -111.108556838112406 @@ 2 3 -111.050632229809338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5641 % Double Excitation Contribution : 5.4359 % ||T1||/||T2|| : 4.1709 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 | | 0.966035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092801 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.126860 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.050965 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049752 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.049875 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.051754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2006 % Double Excitation Contribution : 3.7994 % ||T1||/||T2|| : 5.0319 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 | | 0.960759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.044133 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.047132 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.048590 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.072487 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.051456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2729 % Double Excitation Contribution : 5.7271 % ||T1||/||T2|| : 4.0572 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 | | 0.935476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.064615 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.050601 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.079786 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.062970 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.064399 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.059099 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | 0.062887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.194189 Printed all double excitations greater than 0.047863 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= 0.686460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441708 12.019486 2 0.628536 17.103342 3 0.686460 18.679517 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.050632714633522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5641 % Double Excitation Contribution : 5.4359 % ||T1||/||T2|| : 4.1709 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 | | 0.966035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092801 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.126860 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.050965 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049752 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.049875 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.051754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2006 % Double Excitation Contribution : 3.7994 % ||T1||/||T2|| : 5.0319 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 | | 0.960759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.044133 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.047133 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.048589 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.072487 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.051455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2734 % Double Excitation Contribution : 5.7266 % ||T1||/||T2|| : 4.0574 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 | | 0.935479 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.064610 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.050598 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.079781 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.062968 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.064393 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.059096 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | 0.062886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.194189 Printed all double excitations greater than 0.047861 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= 0.628536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441737 12.020283 2 0.628585 17.104664 Converged root to diff. -0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.108507463785045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5790 % Double Excitation Contribution : 5.4210 % ||T1||/||T2|| : 4.1769 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 | | 0.966113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092556 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.126685 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.050860 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049709 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.049866 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.051653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194503 Printed all double excitations greater than 0.046566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2102 % Double Excitation Contribution : 3.7898 % ||T1||/||T2|| : 5.0385 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 | | 0.960808 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.044018 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.047020 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.048549 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.072392 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.051377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196174 Printed all double excitations greater than 0.038935 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441829 12.022776 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.295263444643496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6227 % Double Excitation Contribution : 5.3773 % ||T1||/||T2|| : 4.1949 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 | | 0.966344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.091827 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.126183 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.050557 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049578 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.049831 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.051364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194548 Printed all double excitations greater than 0.046378 ******************************************************************************* -------------------------- 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= 0.664997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3837287280 10.4417898506 2 0.5718113621 15.5597786692 3 0.6642212050 18.0743784097 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.353363609009179 @@ 2 2 -111.165280974952722 @@ 2 3 -111.072871132028823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1805 % Double Excitation Contribution (+/-): 0.1119 % / 0.7077 % ||T1||/||T2|| : 11.0008 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 | | 0.932266 | | 2 1 | 2 5 | 62 | | 0.286477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025683 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039359 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.023601 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.020022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9148 % Double Excitation Contribution (+/-): 0.1669 % / 0.9183 % ||T1||/||T2|| : 9.5472 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 | | -0.316528 | | 2 1 | 2 5 | 62 | | 0.911221 | | 2 1 | 3 5 | 63 | | -0.218601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.037001 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033649 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022458 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.022466 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.022315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2446 % Double Excitation Contribution (+/-): 0.4371 % / 1.3184 % ||T1||/||T2|| : 7.4810 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 | | 0.914432 | | 2 1 | 2 4 | 47 | | 0.292722 | | 2 1 | 3 4 | 48 | | -0.216691 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.031710 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027459 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.031080 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.028611 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | -0.027866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198237 Printed all double excitations greater than 0.026499 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= 0.664221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383729 10.441786 2 0.571811 15.559777 3 0.664219 18.074322 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.072873219292632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1805 % Double Excitation Contribution (+/-): 0.1119 % / 0.7077 % ||T1||/||T2|| : 11.0008 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 | | 0.932266 | | 2 1 | 2 5 | 62 | | 0.286476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025683 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039359 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.023601 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.020022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9148 % Double Excitation Contribution (+/-): 0.1669 % / 0.9183 % ||T1||/||T2|| : 9.5472 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 | | -0.316526 | | 2 1 | 2 5 | 62 | | 0.911222 | | 2 1 | 3 5 | 63 | | -0.218601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.037001 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033649 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022458 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.022466 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.022315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2446 % Double Excitation Contribution (+/-): 0.4371 % / 1.3184 % ||T1||/||T2|| : 7.4810 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 | | 0.914432 | | 2 1 | 2 4 | 47 | | 0.292722 | | 2 1 | 3 4 | 48 | | -0.216691 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.031710 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027459 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.031080 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.028611 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | -0.027866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198237 Printed all double excitations greater than 0.026499 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= 0.571811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383762 10.442702 2 0.571868 15.561313 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.165224583566072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1830 % Double Excitation Contribution (+/-): 0.1115 % / 0.7055 % ||T1||/||T2|| : 11.0180 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 | | 0.932297 | | 2 1 | 2 5 | 62 | | 0.286443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025605 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039294 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.023546 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.019972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9185 % Double Excitation Contribution (+/-): 0.1663 % / 0.9152 % ||T1||/||T2|| : 9.5638 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 | | -0.316393 | | 2 1 | 2 5 | 62 | | 0.911289 | | 2 1 | 3 5 | 63 | | -0.218605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036903 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033596 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022434 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.022422 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.022251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020799 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383830 10.444540 Converged root to diff. -0.000068 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.353262525025215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1886 % Double Excitation Contribution (+/-): 0.1108 % / 0.7006 % ||T1||/||T2|| : 11.0565 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 | | 0.932358 | | 2 1 | 2 5 | 62 | | 0.286393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025413 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039133 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.023427 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.019873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018015 ******************************************************************************* -------------------------- 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= 0.687599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4417076416 12.0194763444 2 0.6285354989 17.1033209507 3 0.6864601072 18.6795297224 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.295384695418036 @@ 3 2 -111.108556838112364 @@ 3 3 -111.050632229809310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5641 % Double Excitation Contribution : 5.4359 % ||T1||/||T2|| : 4.1709 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 | | 0.966035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092801 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.126860 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.051754 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049752 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.049875 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.050965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2006 % Double Excitation Contribution : 3.7994 % ||T1||/||T2|| : 5.0319 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 | | 0.960759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.044133 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.047132 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.048590 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.051456 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.072487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2729 % Double Excitation Contribution : 5.7271 % ||T1||/||T2|| : 4.0572 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 | | 0.935476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.064615 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.050601 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.064399 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.059099 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.079786 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.062970 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | 0.062887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.194189 Printed all double excitations greater than 0.047863 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= 0.686460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441708 12.019486 2 0.628536 17.103342 3 0.686460 18.679517 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.050632714633494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5641 % Double Excitation Contribution : 5.4359 % ||T1||/||T2|| : 4.1709 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 | | 0.966035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092801 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.126860 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.051754 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049752 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.049875 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.050965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2006 % Double Excitation Contribution : 3.7994 % ||T1||/||T2|| : 5.0319 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 | | 0.960759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.044133 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.047133 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.048589 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.051455 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.072487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2734 % Double Excitation Contribution : 5.7266 % ||T1||/||T2|| : 4.0574 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 | | 0.935479 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.064610 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.050598 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.064393 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.059096 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.079781 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.062968 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | 0.062886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.194189 Printed all double excitations greater than 0.047861 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= 0.628536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441737 12.020283 2 0.628585 17.104664 Converged root to diff. -0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.108507463785003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5790 % Double Excitation Contribution : 5.4210 % ||T1||/||T2|| : 4.1769 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 | | 0.966113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092556 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.126685 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.051653 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049709 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.049866 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.050860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194503 Printed all double excitations greater than 0.046566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2102 % Double Excitation Contribution : 3.7898 % ||T1||/||T2|| : 5.0385 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 | | 0.960808 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.044018 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.047020 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.048549 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.051377 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.072392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196174 Printed all double excitations greater than 0.038935 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441829 12.022776 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.295263444643453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6227 % Double Excitation Contribution : 5.3773 % ||T1||/||T2|| : 4.1949 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 | | 0.966344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.091827 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.126183 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.051364 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.049578 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.049831 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.050557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194548 Printed all double excitations greater than 0.046378 ******************************************************************************* -------------------------- 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= 0.664997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3837287280 10.4417898506 2 0.5718113621 15.5597786692 3 0.6642212050 18.0743784097 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.353363609009151 @@ 3 2 -111.165280974952708 @@ 3 3 -111.072871132028794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1805 % Double Excitation Contribution (+/-): 0.1119 % / 0.7077 % ||T1||/||T2|| : 11.0008 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 | | 0.932266 | | 3 1 | 2 5 | 62 | | 0.286477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025683 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039359 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.020022 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.023601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9148 % Double Excitation Contribution (+/-): 0.1669 % / 0.9183 % ||T1||/||T2|| : 9.5472 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 | | -0.316528 | | 3 1 | 2 5 | 62 | | 0.911221 | | 3 1 | 3 5 | 63 | | -0.218601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.022315 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.037001 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033649 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022458 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.022466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2446 % Double Excitation Contribution (+/-): 0.4371 % / 1.3184 % ||T1||/||T2|| : 7.4810 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 | | 0.914432 | | 3 1 | 2 4 | 47 | | 0.292722 | | 3 1 | 3 4 | 48 | | -0.216691 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.031710 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.031080 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.028611 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027459 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | -0.027866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198237 Printed all double excitations greater than 0.026499 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= 0.664221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383729 10.441786 2 0.571811 15.559777 3 0.664219 18.074322 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.072873219292603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1805 % Double Excitation Contribution (+/-): 0.1119 % / 0.7077 % ||T1||/||T2|| : 11.0008 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 | | 0.932266 | | 3 1 | 2 5 | 62 | | 0.286476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025683 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039359 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.020022 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.023601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9148 % Double Excitation Contribution (+/-): 0.1669 % / 0.9183 % ||T1||/||T2|| : 9.5472 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 | | -0.316526 | | 3 1 | 2 5 | 62 | | 0.911222 | | 3 1 | 3 5 | 63 | | -0.218601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.022315 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.037001 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033649 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022458 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.022466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2446 % Double Excitation Contribution (+/-): 0.4371 % / 1.3184 % ||T1||/||T2|| : 7.4810 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 | | 0.914432 | | 3 1 | 2 4 | 47 | | 0.292722 | | 3 1 | 3 4 | 48 | | -0.216691 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.031710 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.031080 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.028611 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027459 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | -0.027866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198237 Printed all double excitations greater than 0.026499 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= 0.571811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383762 10.442702 2 0.571868 15.561313 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.165224583566058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1830 % Double Excitation Contribution (+/-): 0.1115 % / 0.7055 % ||T1||/||T2|| : 11.0180 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 | | 0.932297 | | 3 1 | 2 5 | 62 | | 0.286443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025605 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039294 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.019972 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.023546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9185 % Double Excitation Contribution (+/-): 0.1663 % / 0.9152 % ||T1||/||T2|| : 9.5638 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 | | -0.316393 | | 3 1 | 2 5 | 62 | | 0.911289 | | 3 1 | 3 5 | 63 | | -0.218605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.022251 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036903 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033596 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022434 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.022422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020799 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383830 10.444540 Converged root to diff. -0.000068 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.353262525025187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1886 % Double Excitation Contribution (+/-): 0.1108 % / 0.7006 % ||T1||/||T2|| : 11.0565 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 | | 0.932358 | | 3 1 | 2 5 | 62 | | 0.286393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025413 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039133 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.019873 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.023427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018015 ******************************************************************************* -------------------------- 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= 0.902409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8187653169 22.2797376173 2 0.8248355493 22.4449170423 3 0.8939835543 24.3265299743 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.918327020084135 @@ 4 2 -110.912256787721532 @@ 4 3 -110.843108782699275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2918 % Double Excitation Contribution : 10.7082 % ||T1||/||T2|| : 2.8877 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 | | 0.629154 | | 3 2 | 1 1 | 31 | | 0.629154 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.173481 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.102237 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.073162 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.102237 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.073162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.188989 Printed all double excitations greater than 0.065447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0472 % Double Excitation Contribution : 4.9528 % ||T1||/||T2|| : 4.3807 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 | | 0.651438 | | 3 2 | 1 1 | 31 | | -0.651438 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.046720 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.046720 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.055570 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.055570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.194984 Printed all double excitations greater than 0.044510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3684 % Double Excitation Contribution : 16.6316 % ||T1||/||T2|| : 2.2389 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 | | 0.886121 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.264136 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.133571 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.097795 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.133571 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.097795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.182613 Printed all double excitations greater than 0.081564 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= 0.893984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818781 22.280162 2 0.824839 22.445024 3 0.894011 24.327290 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -110.843080859729255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3070 % Double Excitation Contribution : 10.6930 % ||T1||/||T2|| : 2.8900 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 | | 0.629225 | | 3 2 | 1 1 | 31 | | 0.629225 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.173249 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.102160 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.073106 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.102160 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.073106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.189005 Printed all double excitations greater than 0.065400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0498 % Double Excitation Contribution : 4.9502 % ||T1||/||T2|| : 4.3819 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 | | 0.651451 | | 3 2 | 1 1 | 31 | | -0.651451 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.046710 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.046710 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.055545 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.055545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.194987 Printed all double excitations greater than 0.044498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3905 % Double Excitation Contribution : 16.6095 % ||T1||/||T2|| : 2.2407 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 | | 0.886317 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.263796 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.133522 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.097745 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.133522 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.097745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.182637 Printed all double excitations greater than 0.081509 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= 0.824839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818908 22.283613 2 0.824868 22.445806 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -110.912224108695810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4336 % Double Excitation Contribution : 10.5664 % ||T1||/||T2|| : 2.9093 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 | | 0.629768 | | 3 2 | 1 1 | 31 | | 0.629768 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.171420 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.101415 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.072594 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.101415 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.072594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.189139 Printed all double excitations greater than 0.065012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0760 % Double Excitation Contribution : 4.9240 % ||T1||/||T2|| : 4.3942 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 | | 0.651548 | | 3 2 | 1 1 | 31 | | -0.651548 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.046508 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.046508 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.055241 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.055241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044380 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.818908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818914 22.283796 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -110.918177876705087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4336 % Double Excitation Contribution : 10.5664 % ||T1||/||T2|| : 2.9093 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 | | 0.629768 | | 3 2 | 1 1 | 31 | | 0.629768 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.171420 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.101415 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.072594 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.101415 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.072594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.189139 Printed all double excitations greater than 0.065012 ******************************************************************************* -------------------------- 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= 0.884953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8011072390 21.7992368743 2 0.8159404382 22.2028687552 3 0.8837709723 24.0486314810 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.935985098015280 @@ 4 2 -110.921151898872353 @@ 4 3 -110.853321364727265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7252 % Double Excitation Contribution (+/-): 0.3042 % / 0.9706 % ||T1||/||T2|| : 8.8002 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 | | 0.624963 | | 2 3 | 2 1 | 47 | | 0.202296 | | 3 2 | 1 1 | 31 | | 0.624963 | | 3 2 | 2 1 | 32 | | 0.202296 | | 4 1 | 1 5 | 25 | | 0.247052 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.025786 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.025786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6734 % Double Excitation Contribution (+/-): 0.3626 % / 2.9640 % ||T1||/||T2|| : 5.3908 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 | | -0.652735 | | 3 2 | 1 1 | 31 | | 0.652735 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.094135 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.053813 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.038225 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.053813 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.038225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.196645 Printed all double excitations greater than 0.036478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7953 % Double Excitation Contribution (+/-): 0.1338 % / 1.0709 % ||T1||/||T2|| : 9.0557 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 | | 0.960641 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.023494 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.023494 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.031315 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.036753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021952 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= 0.883771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801105 21.799188 2 0.815939 22.202832 3 0.883771 24.048627 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -110.853321540735095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7252 % Double Excitation Contribution (+/-): 0.3042 % / 0.9707 % ||T1||/||T2|| : 8.8002 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 | | 0.624964 | | 2 3 | 2 1 | 47 | | 0.202296 | | 3 2 | 1 1 | 31 | | 0.624964 | | 3 2 | 2 1 | 32 | | 0.202296 | | 4 1 | 1 5 | 25 | | 0.247046 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.025786 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.025786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6734 % Double Excitation Contribution (+/-): 0.3626 % / 2.9640 % ||T1||/||T2|| : 5.3908 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 | | -0.652735 | | 3 2 | 1 1 | 31 | | 0.652735 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.094135 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.053813 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.038225 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.053813 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.038225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.196645 Printed all double excitations greater than 0.036478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7953 % Double Excitation Contribution (+/-): 0.1338 % / 1.0709 % ||T1||/||T2|| : 9.0557 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 | | 0.960643 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.023493 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.023493 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.031315 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.036753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021952 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= 0.815939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801112 21.799365 2 0.816076 22.206552 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= 0.816076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801112 21.799371 2 0.816076 22.206556 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -110.921016387613477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7313 % Double Excitation Contribution (+/-): 0.3024 % / 0.9663 % ||T1||/||T2|| : 8.8216 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 | | 0.625007 | | 2 3 | 2 1 | 47 | | 0.202283 | | 3 2 | 1 1 | 31 | | 0.625007 | | 3 2 | 2 1 | 32 | | 0.202283 | | 4 1 | 1 5 | 25 | | 0.247016 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.025668 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.025668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7143 % Double Excitation Contribution (+/-): 0.3602 % / 2.9256 % ||T1||/||T2|| : 5.4254 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 | | -0.652871 | | 3 2 | 1 1 | 31 | | 0.652871 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.093076 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.053434 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.037950 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.053434 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.037950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.196687 Printed all double excitations greater than 0.036253 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.801112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801117 21.799493 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -110.935975684434510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7326 % Double Excitation Contribution (+/-): 0.3021 % / 0.9654 % ||T1||/||T2|| : 8.8260 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 | | 0.625014 | | 2 3 | 2 1 | 47 | | 0.202286 | | 3 2 | 1 1 | 31 | | 0.625014 | | 3 2 | 2 1 | 32 | | 0.202286 | | 4 1 | 1 5 | 25 | | 0.247012 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.025647 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.025647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022516 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -111.3704908199 Total MP2 energy: -111.7158003242 Total CC2 energy: -111.7171804292 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4763508 | 12.96216 | 104546.912 | 97.10 | | ^1A1 | 2 | 0.5701193 | 15.51373 | 125126.717 | 98.06 | | ^1A1 | 3 | 0.7045584 | 19.17201 | 154632.688 | 96.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4478948 | 12.18784 | 98301.535 | 99.34 | | ^3A1 | 2 | 0.4983198 | 13.55997 | 109368.547 | 99.53 | | ^3A1 | 3 | 0.6697106 | 18.22375 | 146984.488 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4470525 | 12.16492 | 98116.685 | 96.88 | | ^1B1 | 2 | 0.6314275 | 17.18202 | 138582.312 | 97.79 | | ^1B1 | 3 | 0.6829122 | 18.58299 | 149881.908 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3849458 | 10.47491 | 84485.837 | 99.51 | | ^3B1 | 2 | 0.5750665 | 15.64836 | 126212.508 | 99.38 | | ^3B1 | 3 | 0.6616719 | 18.00501 | 145220.197 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4470525 | 12.16492 | 98116.685 | 96.88 | | ^1B2 | 2 | 0.6314275 | 17.18202 | 138582.312 | 97.79 | | ^1B2 | 3 | 0.6829122 | 18.58299 | 149881.908 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3849458 | 10.47491 | 84485.837 | 99.51 | | ^3B2 | 2 | 0.5750665 | 15.64836 | 126212.508 | 99.38 | | ^3B2 | 3 | 0.6616719 | 18.00501 | 145220.197 | 98.67 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8293815 | 22.56862 | 182028.194 | 96.99 | | ^1A2 | 2 | 0.8307237 | 22.60514 | 182322.767 | 96.68 | | ^1A2 | 3 | 0.9173646 | 24.96276 | 201338.253 | 96.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8042140 | 21.88378 | 176504.576 | 99.14 | | ^3A2 | 2 | 0.8292636 | 22.56541 | 182002.326 | 98.89 | | ^3A2 | 3 | 0.8906008 | 24.23448 | 195464.281 | 99.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.2408296445 2 ^1A1 -111.1470611539 3 ^1A1 -111.0126220566 1 ^3A1 -111.2692856774 2 ^3A1 -111.2188606589 3 ^3A1 -111.0474698194 1 ^1B1 -111.2701279126 2 ^1B1 -111.0857529497 3 ^1B1 -111.0342682010 1 ^3B1 -111.3322346269 2 ^3B1 -111.1421139237 3 ^3B1 -111.0555085206 1 ^1B2 -111.2701279126 2 ^1B2 -111.0857529497 3 ^1B2 -111.0342682010 1 ^3B2 -111.3322346269 2 ^3B2 -111.1421139237 3 ^3B2 -111.0555085206 1 ^1A2 -110.8877989427 2 ^1A2 -110.8864567697 3 ^1A2 -110.7998158394 1 ^3A2 -110.9129664002 2 ^3A2 -110.8879168072 3 ^3A2 -110.8265796282 Total SCF energy: -111.3704908199 Total RSTAR energy: -111.7171804292 Total CCSD energy: -111.7283026763 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4744968 | 12.91172 | 104140.015 | 95.97 | | ^1A1 | 2 | 0.5651400 | 15.37824 | 124033.884 | 96.74 | | ^1A1 | 3 | 0.7101017 | 19.32285 | 155849.300 | 95.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4472321 | 12.16980 | 98156.102 | 99.12 | | ^3A1 | 2 | 0.4977183 | 13.54360 | 109236.546 | 99.33 | | ^3A1 | 3 | 0.6726490 | 18.30371 | 147629.388 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4429909 | 12.05439 | 97225.256 | 95.35 | | ^1B1 | 2 | 0.6296704 | 17.13420 | 138196.679 | 96.79 | | ^1B1 | 3 | 0.6875995 | 18.71053 | 150910.643 | 95.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3839634 | 10.44818 | 84270.223 | 99.29 | | ^3B1 | 2 | 0.5725491 | 15.57985 | 125660.002 | 99.08 | | ^3B1 | 3 | 0.6649975 | 18.09550 | 145950.075 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4429909 | 12.05439 | 97225.256 | 95.35 | | ^1B2 | 2 | 0.6296704 | 17.13420 | 138196.679 | 96.79 | | ^1B2 | 3 | 0.6875995 | 18.71053 | 150910.643 | 95.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3839634 | 10.44818 | 84270.223 | 99.29 | | ^3B2 | 2 | 0.5725491 | 15.57985 | 125660.002 | 99.08 | | ^3B2 | 3 | 0.6649975 | 18.09550 | 145950.075 | 98.65 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8238448 | 22.41796 | 180813.026 | 93.33 | | ^1A2 | 2 | 0.8270535 | 22.50527 | 181517.253 | 96.11 | | ^1A2 | 3 | 0.9024088 | 24.55579 | 198055.834 | 90.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8021367 | 21.82725 | 176048.660 | 99.00 | | ^3A2 | 2 | 0.8212450 | 22.34721 | 180242.431 | 97.96 | | ^3A2 | 3 | 0.8849534 | 24.08081 | 194224.828 | 99.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.2538058517 2 ^1A1 -111.1631627131 3 ^1A1 -111.0182010091 1 ^3A1 -111.2810705622 2 ^3A1 -111.2305843474 3 ^3A1 -111.0556536858 1 ^1B1 -111.2853118092 2 ^1B1 -111.0986322691 3 ^1B1 -111.0407031859 1 ^3B1 -111.3443392872 2 ^3B1 -111.1557535757 3 ^3B1 -111.0633051995 1 ^1B2 -111.2853118092 2 ^1B2 -111.0986322691 3 ^1B2 -111.0407031859 1 ^3B2 -111.3443392872 2 ^3B2 -111.1557535757 3 ^3B2 -111.0633051995 1 ^1A2 -110.9044579048 2 ^1A2 -110.9012492081 3 ^1A2 -110.8258938898 1 ^3A2 -110.9261659513 2 ^3A2 -110.9070577261 3 ^3A2 -110.8433492394 Total SCF energy: -111.3704908199 Total RSTAR energy: -111.7283026763 Total CC3 energy: -111.7370923370 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4730780 | 12.87311 | 103828.624 | 95.19 | | ^1A1 | 2 | 0.5634881 | 15.33329 | 123671.331 | 96.34 | | ^1A1 | 3 | 0.7088187 | 19.28794 | 155567.729 | 94.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4464177 | 12.14764 | 97977.358 | 98.96 | | ^3A1 | 2 | 0.4978065 | 13.54600 | 109255.894 | 99.22 | | ^3A1 | 3 | 0.6725582 | 18.30124 | 147609.462 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4418289 | 12.02278 | 96970.232 | 94.62 | | ^1B1 | 2 | 0.6285849 | 17.10466 | 137958.432 | 96.21 | | ^1B1 | 3 | 0.6864596 | 18.67952 | 150660.471 | 94.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3838298 | 10.44454 | 84240.906 | 99.19 | | ^3B1 | 2 | 0.5718678 | 15.56131 | 125510.463 | 98.92 | | ^3B1 | 3 | 0.6642191 | 18.07432 | 145779.245 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4418289 | 12.02278 | 96970.232 | 94.62 | | ^1B2 | 2 | 0.6285849 | 17.10466 | 137958.432 | 96.21 | | ^1B2 | 3 | 0.6864596 | 18.67952 | 150660.471 | 94.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3838298 | 10.44454 | 84240.906 | 99.19 | | ^3B2 | 2 | 0.5718678 | 15.56131 | 125510.463 | 98.92 | | ^3B2 | 3 | 0.6642191 | 18.07432 | 145779.245 | 98.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8189145 | 22.28380 | 179730.948 | 89.43 | | ^1A2 | 2 | 0.8248682 | 22.44581 | 181037.649 | 95.08 | | ^1A2 | 3 | 0.8940115 | 24.32729 | 196212.838 | 83.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8011167 | 21.79949 | 175824.780 | 98.73 | | ^3A2 | 2 | 0.8160759 | 22.20656 | 179107.967 | 96.71 | | ^3A2 | 3 | 0.8837708 | 24.04863 | 193965.268 | 98.80 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.2640143143 2 ^1A1 -111.1736042862 3 ^1A1 -111.0282736032 1 ^3A1 -111.2906746437 2 ^3A1 -111.2392858500 3 ^3A1 -111.0645341365 1 ^1B1 -111.2952634446 2 ^1B1 -111.1085074638 3 ^1B1 -111.0506327146 1 ^3B1 -111.3532625250 2 ^3B1 -111.1652245836 3 ^3B1 -111.0728732193 1 ^1B2 -111.2952634446 2 ^1B2 -111.1085074638 3 ^1B2 -111.0506327146 1 ^3B2 -111.3532625250 2 ^3B2 -111.1652245836 3 ^3B2 -111.0728732193 1 ^1A2 -110.9181778767 2 ^1A2 -110.9122241087 3 ^1A2 -110.8430808597 1 ^3A2 -110.9359756844 2 ^3A2 -110.9210163876 3 ^3A2 -110.8533215407 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 17948.215 1803.872 Date and time (Linux) : Wed Oct 9 15:11:20 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 59 minutes 9 seconds Total wall time used in DALTON: 30 minutes 4 seconds Date and time (Linux) : Wed Oct 9 15:11:20 2019 Host name : nazare064.cluster