************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:12:00 2019 Host name : nazare022.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.600 ******************************************************************* *********** 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 0.68583884 Isotope 1 6 : 0.00000000 0.00000000 -0.91416116 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 -0.9141611611 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6858388389 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 : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.915031 0.000000 1.000000 0.000000 IC 4.915031 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 102823.16 MHz ( 3.429811 cm-1) @ Nuclear repulsion energy : 30.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00174375 0.00443216 0.01478409 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.57 seconds Total CPU time used in HERMIT: 0.61 seconds Total wall time used in HERMIT: 0.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.694945 -11.381309 -1.685329 -0.783329 -0.390735 -0.069253 Huckel EWMO eigenvalues for symmetry : 2 -0.784347 -0.238753 Huckel EWMO eigenvalues for symmetry : 3 -0.784347 -0.238753 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:12:00 2019 Host name : nazare022.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -111.835254660 3.87D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.990162 @ MULPOP C 0.16; O -0.16; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.400326101 1.12D+00 -5.65D-01 5 1 1 0 Virial theorem: -V/T = 1.960980 @ MULPOP C -0.18; O 0.18; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.437676254 2.18D-01 -3.74D-02 5 1 1 0 Virial theorem: -V/T = 1.974631 @ MULPOP C -0.33; O 0.33; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.440679954 8.76D-02 -3.00D-03 5 1 1 0 Virial theorem: -V/T = 1.973468 @ MULPOP C -0.31; O 0.31; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.441065676 1.78D-02 -3.86D-04 5 1 1 0 Virial theorem: -V/T = 1.974086 @ MULPOP C -0.34; O 0.34; ----------------------------------------------------------------------------- @ 6 -112.441089982 2.16D-03 -2.43D-05 5 1 1 0 Virial theorem: -V/T = 1.974019 @ MULPOP C -0.34; O 0.34; ----------------------------------------------------------------------------- @ 7 -112.441090500 2.60D-04 -5.18D-07 5 1 1 0 Virial theorem: -V/T = 1.974032 @ MULPOP C -0.35; O 0.35; ----------------------------------------------------------------------------- @ 8 -112.441090508 3.81D-05 -7.47D-09 5 1 1 0 Virial theorem: -V/T = 1.974032 @ MULPOP C -0.35; O 0.35; ----------------------------------------------------------------------------- @ 9 -112.441090508 4.79D-06 -1.73D-10 5 1 1 0 Virial theorem: -V/T = 1.974032 @ MULPOP C -0.35; O 0.35; ----------------------------------------------------------------------------- @ 10 -112.441090508 7.94D-07 -2.10D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.441090507703 7.94D-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 -20.63930847 -11.24608787 -1.70944740 -0.82317772 -0.50951360 0.26629974 0.35231628 0.66322837 0.82427235 0.99409820 1.18010512 1.27579992 1.85476964 2.02767814 2.49771370 2.80831216 3.18940259 3.24139591 3.38695428 3.64264201 3.83718887 6.06563103 6.27017856 6.49448684 6.77118908 2 B1 -0.79779125 0.23005779 0.45827970 0.78465195 1.18866727 1.76223611 2.37348683 2.93686057 3.34595527 3.63750813 3.90896930 4.71719600 5.59686021 6.90047145 7.73009472 8.19237024 3 B2 -0.79779125 0.23005779 0.45827970 0.78465195 1.18866727 1.76223611 2.37348683 2.93686057 3.34595527 3.63750813 3.90896930 4.71719600 5.59686021 6.90047145 7.73009472 8.19237024 4 A2 0.82427235 1.85476964 3.24139591 3.38695428 6.49448684 6.77118908 E(LUMO) : 0.23005779 au (symmetry 3) - E(HOMO) : -0.50951360 au (symmetry 1) ------------------------------------------ gap : 0.73957139 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.385 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.441090507703 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -142.441090507703 @ Final gradient norm: 0.000000794104 Date and time (Linux) : Wed Oct 9 15:12:01 2019 Host name : nazare022.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 0.0003 0.9967 -0.0621 -0.0234 0.0125 0.1240 -0.0067 2 C :s 0.0000 0.0020 0.5013 0.3623 0.6532 0.2974 0.2893 3 C :s 0.0002 0.0076 -0.0192 -0.0140 -0.0152 -0.3244 0.6894 4 C :s 0.0016 -0.0045 -0.1553 -0.1667 0.2789 3.6482 -2.4340 5 C :pz 0.0009 0.0252 0.5604 0.4084 -0.7339 0.1436 -0.3032 6 C :pz -0.0029 -0.0214 -0.1715 -0.1417 0.1379 0.2793 -0.4563 7 C :pz 0.0002 -0.0085 -0.1792 -0.1562 0.1249 1.6793 1.5176 8 C :dxx 0.0001 -0.0011 -0.0104 -0.0076 0.0070 -0.0447 0.1001 9 C :dyy 0.0001 -0.0011 -0.0104 -0.0076 0.0070 -0.0447 0.1001 10 C :dzz -0.0006 0.0024 0.0261 0.0158 -0.0126 -0.0362 0.0623 11 C :dxx -0.0000 0.0003 -0.0133 -0.0071 0.0029 -0.2965 0.5932 12 C :dyy -0.0000 0.0003 -0.0133 -0.0071 0.0029 -0.2965 0.5932 13 C :dzz -0.0008 -0.0000 0.0064 -0.0048 -0.0095 -0.1581 0.6906 14 C :fxxz 0.0004 0.0010 0.0023 0.0022 -0.0036 -0.0105 0.0291 15 C :fyyz 0.0004 0.0010 0.0023 0.0022 -0.0036 -0.0105 0.0291 16 C :fzzz -0.0001 0.0016 0.0083 0.0062 -0.0060 0.0071 0.0383 17 O :s 0.9954 -0.0075 -0.0521 -0.0274 0.0114 -0.0258 0.0378 18 O :s -0.0115 -0.0090 0.7152 -0.5006 -0.1459 -0.3422 0.0241 19 O :s 0.0082 0.0010 -0.0188 -0.0084 0.0040 0.2267 0.0700 20 O :s -0.0028 0.0078 -0.1711 -0.1122 -0.0609 -3.5816 -1.4644 21 O :pz -0.0078 -0.0082 -0.4122 -0.9082 0.1903 -0.1089 0.1257 22 O :pz 0.0057 0.0068 0.1472 0.1160 -0.0484 0.0364 -0.2322 23 O :pz 0.0029 0.0015 0.1413 0.1185 -0.0330 0.3385 0.0501 24 O :dxx 0.0007 0.0001 -0.0014 -0.0038 0.0016 0.0232 0.0063 25 O :dyy 0.0007 0.0001 -0.0014 -0.0038 0.0016 0.0232 0.0063 26 O :dzz 0.0018 0.0017 0.0138 0.0103 -0.0064 0.0196 -0.0017 27 O :dxx 0.0026 0.0004 -0.0115 -0.0137 0.0075 0.1988 0.0506 28 O :dyy 0.0026 0.0004 -0.0115 -0.0137 0.0075 0.1988 0.0506 29 O :dzz 0.0021 -0.0009 -0.0057 -0.0076 0.0022 0.1741 0.1211 Orbital 8 9 10 11 12 13 14 1 C :s 0.3270 -0.0000 -0.1639 0.3489 -0.3091 0.0000 -0.2395 2 C :s 1.3891 -0.0000 -0.7293 1.4037 -2.0217 0.0000 -0.5588 3 C :s 0.6666 -0.0000 0.7276 0.9813 2.0691 0.0000 -2.3650 4 C :s -1.6141 -0.0000 -2.8870 1.2367 -2.1489 0.0000 0.1561 5 C :pz 0.2388 -0.0000 -0.0938 0.4630 0.4834 -0.0000 1.3901 6 C :pz 0.0291 -0.0000 0.8345 0.3109 0.9664 0.0000 -3.4613 7 C :pz -0.4923 -0.0000 -1.7610 1.1469 0.6802 0.0000 -0.5185 8 C :dxx 0.0344 -0.0133 0.0770 0.0396 0.2452 0.0223 -0.0658 9 C :dyy 0.0344 0.0133 0.0770 0.0396 0.2452 -0.0223 -0.0658 10 C :dzz 0.0245 0.0000 0.0343 0.1784 0.2591 -0.0000 -0.3609 11 C :dxx 0.4340 0.4946 0.7259 0.9157 1.4835 -0.3070 -1.0545 12 C :dyy 0.4340 -0.4946 0.7259 0.9157 1.4835 0.3070 -1.0545 13 C :dzz 0.3011 -0.0000 -0.4071 0.0785 2.0961 0.0000 -0.2829 14 C :fxxz 0.0055 0.0205 -0.0462 -0.0685 -0.0039 0.0164 0.2518 15 C :fyyz 0.0055 -0.0205 -0.0462 -0.0685 -0.0039 -0.0164 0.2518 16 C :fzzz -0.0378 0.0000 -0.1384 -0.0392 0.0180 -0.0000 0.3129 17 O :s 0.0907 0.0000 0.0595 0.3005 -0.0533 -0.0000 -0.1980 18 O :s 0.1472 0.0000 -0.1752 1.2582 -0.1388 -0.0000 -0.9701 19 O :s -0.1192 -0.0000 -0.2910 1.3838 -0.0843 0.0000 -0.8384 20 O :s -0.5199 0.0000 4.1958 -11.3557 -3.9662 -0.0000 7.5711 21 O :pz -0.1758 0.0000 0.1099 0.4199 -0.0722 -0.0000 -0.0647 22 O :pz -0.8860 -0.0000 -0.0790 -0.3804 0.1170 0.0000 0.5624 23 O :pz 2.4261 -0.0000 0.5612 2.5454 1.2568 0.0000 -3.1940 24 O :dxx -0.0269 0.0103 -0.0321 0.1070 0.0010 -0.0055 -0.0816 25 O :dyy -0.0269 -0.0103 -0.0321 0.1070 0.0010 0.0055 -0.0816 26 O :dzz -0.0047 0.0000 -0.0416 0.0839 -0.0185 -0.0000 0.0099 27 O :dxx -0.0955 0.0214 -0.2545 1.0796 -0.0605 0.5545 -0.9003 28 O :dyy -0.0955 -0.0214 -0.2545 1.0796 -0.0605 -0.5545 -0.9003 29 O :dzz -0.2104 -0.0000 -0.4410 1.0995 -0.0684 0.0000 0.3537 30 O :fxxz 0.0533 0.0026 -0.0168 0.0203 -0.0072 -0.0064 -0.0188 31 O :fyyz 0.0533 -0.0026 -0.0168 0.0203 -0.0072 0.0064 -0.0188 32 O :fzzz 0.0746 0.0000 0.0188 0.0595 -0.0066 0.0000 -0.1435 Orbital 15 1 C :s -0.6372 2 C :s -2.7129 3 C :s -1.8658 4 C :s 1.1343 5 C :pz 0.0555 6 C :pz -3.2665 7 C :pz -0.5580 8 C :dxx -0.2585 9 C :dyy -0.2585 10 C :dzz 0.0731 11 C :dxx -0.5284 12 C :dyy -0.5284 13 C :dzz -1.4705 14 C :fxxz -0.0664 15 C :fyyz -0.0664 16 C :fzzz 0.0896 17 O :s 0.0377 18 O :s 0.1572 19 O :s 0.4808 20 O :s 4.4883 21 O :pz -1.5809 22 O :pz 1.0801 23 O :pz -1.6092 24 O :dxx 0.0441 25 O :dyy 0.0441 26 O :dzz 0.0408 27 O :dxx 0.3383 28 O :dyy 0.3383 29 O :dzz 0.7874 30 O :fxxz -0.0973 31 O :fyyz -0.0973 32 O :fzzz -0.1468 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.5879 -0.4369 0.3239 0.2683 -0.3492 -3.5762 2.5491 2 C :px -0.0993 0.3661 1.7853 -0.4015 -0.7269 7.1862 -1.7790 3 C :px -0.1533 -1.1990 -0.7399 -1.5039 -0.3754 0.7206 0.0149 4 C :dxz 0.0457 0.0262 0.0657 -0.1141 -0.0764 0.2710 -0.0039 5 C :dxz 0.0392 -0.0826 0.0918 -0.9356 -1.8531 1.0021 1.2609 6 C :fxxx -0.0003 -0.0342 -0.1132 0.0137 0.0152 -0.4652 0.1976 7 C :fxyy -0.0003 -0.0342 -0.1132 0.0137 0.0152 -0.4652 0.1976 8 C :fxzz 0.0114 -0.0400 -0.0774 -0.1148 -0.1339 -0.2285 0.4203 9 O :px 0.8192 0.4706 -0.1657 -0.4282 0.0361 -0.0205 -0.5538 10 O :px -0.0489 -0.0997 0.0317 -0.5161 1.7179 -0.8071 0.0519 11 O :px -0.0939 0.5956 -0.7960 2.6336 0.9492 -1.2017 -1.4345 12 O :dxz -0.0215 0.0055 -0.0225 0.0181 0.0160 0.0397 0.0071 13 O :dxz -0.0249 -0.0276 0.0748 -0.3615 -0.2709 0.9718 1.6219 14 O :fxxx 0.0013 0.0104 -0.0086 0.0494 -0.0864 0.0281 -0.0526 15 O :fxyy 0.0013 0.0104 -0.0086 0.0494 -0.0864 0.0281 -0.0526 16 O :fxzz 0.0075 0.0102 -0.0304 0.0812 -0.0590 -0.1228 -0.0661 Orbital 8 9 10 11 1 C :px -0.0000 -0.1446 0.0330 -0.7322 2 C :px 0.0000 0.1105 -2.7062 6.2438 3 C :px 0.0000 -0.2492 0.0074 -0.4596 4 C :dxz 0.0000 0.4693 -0.4689 0.1346 5 C :dxz 0.0000 -1.1862 -0.0895 0.6075 6 C :fxxx -0.2016 0.0274 0.5210 -0.8076 7 C :fxyy 0.6048 0.0274 0.5210 -0.8076 8 C :fxzz -0.0000 -0.8482 -0.0904 -0.6902 9 O :px -0.0000 -1.1043 2.9929 2.5656 10 O :px 0.0000 2.6809 -4.0126 -4.3606 11 O :px -0.0000 0.7318 -0.1555 -0.8202 12 O :dxz 0.0000 -0.0787 0.0183 0.0049 13 O :dxz -0.0000 -0.1740 -0.1904 0.4332 14 O :fxxx -0.0101 -0.1149 0.3009 0.2647 15 O :fxyy 0.0303 -0.1149 0.3009 0.2647 16 O :fxzz -0.0000 -0.0372 0.4463 0.2476 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.5879 -0.4369 0.3239 0.2683 -0.3492 -3.5762 2.5491 2 C :py -0.0993 0.3661 1.7853 -0.4015 -0.7269 7.1862 -1.7790 3 C :py -0.1533 -1.1990 -0.7399 -1.5039 -0.3754 0.7206 0.0149 4 C :dyz 0.0457 0.0262 0.0657 -0.1141 -0.0764 0.2710 -0.0039 5 C :dyz 0.0392 -0.0826 0.0918 -0.9356 -1.8531 1.0021 1.2609 6 C :fxxy -0.0003 -0.0342 -0.1132 0.0137 0.0152 -0.4652 0.1976 7 C :fyyy -0.0003 -0.0342 -0.1132 0.0137 0.0152 -0.4652 0.1976 8 C :fyzz 0.0114 -0.0400 -0.0774 -0.1148 -0.1339 -0.2285 0.4203 9 O :py 0.8192 0.4706 -0.1657 -0.4282 0.0361 -0.0205 -0.5538 10 O :py -0.0489 -0.0997 0.0317 -0.5161 1.7179 -0.8071 0.0519 11 O :py -0.0939 0.5956 -0.7960 2.6336 0.9492 -1.2017 -1.4345 12 O :dyz -0.0215 0.0055 -0.0225 0.0181 0.0160 0.0397 0.0071 13 O :dyz -0.0249 -0.0276 0.0748 -0.3615 -0.2709 0.9718 1.6219 14 O :fxxy 0.0013 0.0104 -0.0086 0.0494 -0.0864 0.0281 -0.0526 15 O :fyyy 0.0013 0.0104 -0.0086 0.0494 -0.0864 0.0281 -0.0526 16 O :fyzz 0.0075 0.0102 -0.0304 0.0812 -0.0590 -0.1228 -0.0661 Orbital 8 9 10 11 1 C :py -0.0000 -0.1446 0.0330 -0.7322 2 C :py 0.0000 0.1105 -2.7062 6.2438 3 C :py 0.0000 -0.2492 0.0074 -0.4596 4 C :dyz 0.0000 0.4693 -0.4689 0.1346 5 C :dyz 0.0000 -1.1862 -0.0895 0.6075 6 C :fxxy 0.6048 0.0274 0.5210 -0.8076 7 C :fyyy -0.2016 0.0274 0.5210 -0.8076 8 C :fyzz -0.0000 -0.8482 -0.0904 -0.6902 9 O :py 0.0000 -1.1043 2.9929 2.5656 10 O :py -0.0000 2.6809 -4.0126 -4.3606 11 O :py -0.0000 0.7318 -0.1555 -0.8202 12 O :dyz 0.0000 -0.0787 0.0183 0.0049 13 O :dyz 0.0000 -0.1740 -0.1904 0.4332 14 O :fxxy 0.0303 -0.1149 0.3009 0.2647 15 O :fyyy -0.0101 -0.1149 0.3009 0.2647 16 O :fyzz -0.0000 -0.0372 0.4463 0.2476 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0266 0.0446 -1.0949 -0.3169 0.5521 -0.2413 2 C :dxy 0.9891 -0.6141 0.6031 -0.2329 0.0377 -0.2694 3 C :fxyz 0.0411 0.0329 0.3152 -1.2223 0.6405 -0.3815 4 O :dxy 0.0205 -0.0109 -0.0344 -0.0396 -0.5724 -1.0337 5 O :dxy 0.0429 1.1091 -0.0738 0.9084 -0.2240 0.9245 6 O :fxyz 0.0052 -0.0128 0.1101 -0.0201 1.0771 -0.6538 Total CPU time used in SIRIUS : 0.46 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:12:01 2019 Host name : nazare022.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6393 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2461 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -112.7585446668571763 Iter. 1: Coupled cluster CC2 energy : -112.7584824269900707 Iter. 2: Coupled cluster CC2 energy : -112.7605326675651867 Iter. 3: Coupled cluster CC2 energy : -112.7608061360666341 Iter. 4: Coupled cluster CC2 energy : -112.7607459969304529 Iter. 5: Coupled cluster CC2 energy : -112.7607460661367895 Iter. 6: Coupled cluster CC2 energy : -112.7607472850826156 Iter. 7: Coupled cluster CC2 energy : -112.7607472378427502 Iter. 8: Coupled cluster CC2 energy : -112.7607472005879288 Iter. 9: Coupled cluster CC2 energy : -112.7607472015680798 CC2 energy converged to within 0.10D-07 is -112.760747201568 Final 2-norm of the CC vector function: 3.00130990D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4410905077 Total MP2 energy: -112.7585446669 Total CC2 energy: -112.7607472016 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4972339707 13.5304246182 2 0.5809927842 15.8096178735 3 0.6487276374 17.6527769878 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.263513230896592 @@ 1 2 -112.179754417391294 @@ 1 3 -112.112019564208083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6752 % Double Excitation Contribution : 3.3248 % ||T1||/||T2|| : 5.3923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.971765 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.063909 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.071211 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.065644 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.065644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8143 % Double Excitation Contribution : 2.1857 % ||T1||/||T2|| : 6.6897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.966978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.030959 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.083527 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.038799 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.038799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4144 % Double Excitation Contribution : 2.5856 % ||T1||/||T2|| : 6.1381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.647026 | | 2 2 | 2 1 | 83 | | 0.234430 | | 3 3 | 1 1 | 97 | | 0.647029 | | 3 3 | 2 1 | 98 | | -0.234428 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.039984 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.039987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197397 Printed all double excitations greater than 0.032160 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4665444515 12.6953203220 2 0.5119980285 13.9321750688 3 0.5807636345 15.8033823936 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.294202750022151 @@ 1 2 -112.248749173046662 @@ 1 3 -112.179983567067282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2001 % Double Excitation Contribution (+/-): 0.2086 % / 0.5913 % ||T1||/||T2|| : 11.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.939171 | | 1 1 | 2 3 | 56 | | -0.293111 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027955 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.019607 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | 0.019721 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.029413 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | 0.019721 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.029413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4881 % Double Excitation Contribution (+/-): 0.1129 % / 0.3990 % ||T1||/||T2|| : 13.9411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.296826 | | 1 1 | 2 3 | 56 | | 0.935957 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031049 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.020132 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.018316 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.018316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3090 % Double Excitation Contribution (+/-): 0.2687 % / 0.4223 % ||T1||/||T2|| : 11.9882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.614295 | | 2 2 | 2 1 | 83 | | -0.278067 | | 3 3 | 1 1 | 97 | | 0.614262 | | 3 3 | 2 1 | 98 | | -0.278059 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.024896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.016625 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4269258338 11.6172428924 2 0.6056015096 16.4792553555 3 0.6443294940 17.5330974187 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.333821367778526 @@ 2 2 -112.155145691979754 @@ 2 3 -112.116417707581306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7427 % Double Excitation Contribution : 3.2573 % ||T1||/||T2|| : 5.4498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.953779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058326 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.065145 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.041485 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.042517 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.045680 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.043978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.196716 Printed all double excitations greater than 0.036096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3218 % Double Excitation Contribution : 2.6782 % ||T1||/||T2|| : 6.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.936016 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.047259 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.068069 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.044786 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.035105 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.038243 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.035946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.197304 Printed all double excitations greater than 0.032731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4250 % Double Excitation Contribution : 4.5750 % ||T1||/||T2|| : 4.5670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.905591 | | 2 1 | 2 2 | 17 | | -0.241742 | | 2 1 | 2 3 | 32 | | -0.207980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.088908 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.049295 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.074094 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.048028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042779 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3372425518 9.1768366485 2 0.5728290289 15.5874707923 3 0.6017165533 16.3735403165 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.423504649785002 @@ 2 2 -112.187918172658811 @@ 2 3 -112.159030648298781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4615 % Double Excitation Contribution (+/-): 0.1247 % / 0.4138 % ||T1||/||T2|| : 13.5903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.907624 | | 2 1 | 2 3 | 32 | | -0.371895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016572 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021331 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.015016 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.018240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3063 % Double Excitation Contribution (+/-): 0.1664 % / 0.5272 % ||T1||/||T2|| : 11.9651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.382522 | | 2 1 | 2 3 | 32 | | 0.904150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.017105 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (+) 3413 | 0.017917 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.022836 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.022854 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.023029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6371 % Double Excitation Contribution (+/-): 0.4047 % / 0.9581 % ||T1||/||T2|| : 8.5074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.898937 | | 2 1 | 2 2 | 17 | | -0.366137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029625 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.028147 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.034841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023348 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4269258338 11.6172428924 2 0.6056015096 16.4792553555 3 0.6443294940 17.5330974187 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.333821367778540 @@ 3 2 -112.155145691979769 @@ 3 3 -112.116417707581320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7427 % Double Excitation Contribution : 3.2573 % ||T1||/||T2|| : 5.4498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.953779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058326 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.065145 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.041485 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.043978 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.042517 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.045680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.196716 Printed all double excitations greater than 0.036096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3218 % Double Excitation Contribution : 2.6782 % ||T1||/||T2|| : 6.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.936016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.047259 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.068069 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.035105 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.044786 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.038243 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.035946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.197304 Printed all double excitations greater than 0.032731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4250 % Double Excitation Contribution : 4.5750 % ||T1||/||T2|| : 4.5670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.905591 | | 3 1 | 2 2 | 17 | | -0.241742 | | 3 1 | 2 3 | 32 | | -0.207980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.074094 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.048028 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.088908 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.049295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042779 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3372425518 9.1768366485 2 0.5728290289 15.5874707923 3 0.6017165533 16.3735403165 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.423504649785016 @@ 3 2 -112.187918172658811 @@ 3 3 -112.159030648298796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4615 % Double Excitation Contribution (+/-): 0.1247 % / 0.4138 % ||T1||/||T2|| : 13.5903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.907624 | | 3 1 | 2 3 | 32 | | -0.371895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016572 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021331 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.018240 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.015016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3063 % Double Excitation Contribution (+/-): 0.1664 % / 0.5272 % ||T1||/||T2|| : 11.9651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.382522 | | 3 1 | 2 3 | 32 | | 0.904150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.017105 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (+) 3428 | 0.017917 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.022836 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.022854 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.023029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6371 % Double Excitation Contribution (+/-): 0.4047 % / 0.9581 % ||T1||/||T2|| : 8.5074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.898937 | | 3 1 | 2 2 | 17 | | -0.366137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.034841 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029625 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.028147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023348 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6407565284 17.4358720780 2 0.6487275540 17.6527747183 3 0.8544309529 23.2502489392 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.119990673215824 @@ 4 2 -112.112019647613025 @@ 4 3 -111.906316248706730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3612 % Double Excitation Contribution : 2.6388 % ||T1||/||T2|| : 6.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.639492 | | 2 3 | 2 1 | 35 | | 0.247237 | | 3 2 | 1 1 | 19 | | 0.639509 | | 3 2 | 2 1 | 20 | | -0.247243 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.035293 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.035293 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.035293 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.035293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9563 % Double Excitation Contribution : 3.0437 % ||T1||/||T2|| : 5.6440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.645507 | | 2 3 | 2 1 | 35 | | -0.233879 | | 3 2 | 1 1 | 19 | | 0.645503 | | 3 2 | 2 1 | 20 | | -0.233877 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.035236 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.042006 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.037776 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.042006 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.037776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3969 % Double Excitation Contribution : 3.6031 % ||T1||/||T2|| : 5.1724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.231714 | | 2 3 | 2 1 | 35 | | 0.650244 | | 3 2 | 1 1 | 19 | | 0.231730 | | 3 2 | 2 1 | 20 | | 0.650291 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.040390 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.040388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196364 Printed all double excitations greater than 0.037964 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6117503098 16.6465727216 2 0.6402169924 17.4211905587 3 0.8427185540 22.9315383551 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.148996891729553 @@ 4 2 -112.120530209140938 @@ 4 3 -111.918028647520117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2524 % Double Excitation Contribution (+/-): 0.1949 % / 0.5527 % ||T1||/||T2|| : 11.5226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.630564 | | 2 3 | 2 1 | 35 | | -0.268465 | | 3 2 | 1 1 | 19 | | 0.630547 | | 3 2 | 2 1 | 20 | | -0.268457 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.004395 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.004396 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | -0.004071 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.004092 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | -0.004320 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.004347 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.005270 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005727 | | 1 2 3 1 | 23 1 1 2 | 74 16 | (-) 1244 | 0.003491 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.007454 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.003721 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.005271 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.007454 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.003721 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005727 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 3604 | -0.003491 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | -0.004072 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.004091 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | 0.004320 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.004347 | | 4 1 2 2 | 5 10 1 1 | 50 55 | (-) 4262 | -0.003694 | | 4 1 2 2 | 4 11 1 1 | 49 56 | (-) 4339 | -0.003694 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.006539 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006172 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.008134 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.009770 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.016071 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.013429 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.004174 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.003497 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.005550 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (+) 8252 | -0.003526 | | 4 1 1 1 | 1 20 1 2 | 1 47 | (+) 8293 | -0.003486 | | 4 1 1 1 | 1 24 3 2 | 13 51 | (-) 8497 | 0.003973 | | 4 1 1 1 | 4 24 1 3 | 4 78 | (+) 9784 | 0.003754 | | 4 1 1 1 | 4 24 1 3 | 4 78 | (-) 9784 | -0.003773 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.013982 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.011111 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.016071 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.013430 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.004855 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.005176 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.004229 | | 3 1 2 1 | 1 16 1 2 | 19 43 | (+) 8119 | 0.003754 | | 3 1 2 1 | 1 16 1 2 | 19 43 | (-) 8119 | -0.003773 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.004029 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.013982 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.011042 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011110 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.005593 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | -0.003788 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.004618 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004606 | | 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004878 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | -0.005132 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.004789 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.003858 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.006328 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.008303 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.003811 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.004803 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | 0.007107 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.006234 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.004045 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.004944 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004008 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.004029 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.005593 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | -0.003788 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.004618 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | -0.005132 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.004789 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.003857 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.006327 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.008302 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.003811 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.004803 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.007107 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.006233 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.004045 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.004943 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004008 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.007225 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.004855 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.005176 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.004228 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.006538 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006172 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.008134 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.009770 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.004174 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.003498 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.005551 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (+) 9917 | -0.003526 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004606 | | 4 2 1 2 | 1 5 3 1 | 13 86 | (-) 10177 | 0.003974 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.011043 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.007225 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004878 | | 2 2 3 2 | 14 4 1 1 | 47 85 | (+) 10163 | 0.003486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.003458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0509 % Double Excitation Contribution (+/-): 0.2307 % / 0.7183 % ||T1||/||T2|| : 10.2159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.645193 | | 2 3 | 2 1 | 35 | | 0.248620 | | 3 2 | 1 1 | 19 | | 0.645198 | | 3 2 | 2 1 | 20 | | -0.248622 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.019923 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.019923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9038 % Double Excitation Contribution (+/-): 0.2783 % / 0.8180 % ||T1||/||T2|| : 9.4985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.271779 | | 2 3 | 2 1 | 35 | | 0.645387 | | 3 2 | 1 1 | 19 | | 0.271758 | | 3 2 | 2 1 | 20 | | 0.645334 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 1 | 16 2 | (-) 94 | 0.004238 | | 3 2 1 1 | 1 2 3 1 | 31 2 | (-) 109 | 0.004965 | | 3 2 1 1 | 2 1 1 2 | 2 16 | (-) 1172 | -0.004238 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1187 | 0.006181 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1264 | -0.006181 | | 3 2 1 1 | 2 1 1 3 | 2 31 | (+) 2342 | -0.004239 | | 3 2 1 1 | 2 1 1 3 | 2 31 | (-) 2342 | -0.004966 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.011631 | | 3 2 1 1 | 1 2 1 3 | 1 32 | (+) 2419 | 0.004238 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.011628 | | 4 2 2 1 | 4 2 1 1 | 49 2 | (-) 127 | -0.004297 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.009209 | | 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.007173 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.005355 | | 1 2 3 1 | 2 2 1 1 | 53 2 | (-) 131 | -0.004815 | | 1 2 3 1 | 22 2 1 1 | 73 2 | (-) 151 | -0.005325 | | 1 2 3 1 | 23 2 1 1 | 74 2 | (-) 152 | -0.005600 | | 3 1 1 2 | 2 1 1 1 | 2 46 | (-) 3512 | 0.005325 | | 3 1 1 2 | 2 2 1 1 | 2 47 | (-) 3590 | 0.005600 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.009209 | | 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.007174 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.005356 | | 3 1 1 2 | 2 10 1 1 | 2 55 | (-) 4214 | -0.004297 | | 3 1 1 2 | 2 14 1 1 | 2 59 | (-) 4526 | -0.004815 | | 4 1 2 2 | 4 7 1 1 | 49 52 | (-) 4027 | -0.004642 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (+) 4258 | -0.005894 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 4258 | -0.004642 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.007736 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006259 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.007854 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.008613 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.011311 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.009074 | | 4 1 1 1 | 2 18 1 2 | 2 45 | (+) 8198 | -0.005505 | | 4 1 1 1 | 2 18 1 2 | 2 45 | (-) 8198 | 0.005710 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.008028 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.006145 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.005590 | | 4 1 1 1 | 4 19 2 2 | 10 46 | (+) 8254 | -0.004247 | | 4 1 1 1 | 1 20 1 2 | 1 47 | (-) 8293 | -0.005253 | | 4 1 1 1 | 2 20 1 2 | 2 47 | (+) 8294 | -0.006046 | | 4 1 1 1 | 1 22 3 2 | 13 49 | (-) 8401 | -0.004966 | | 4 1 1 1 | 2 22 3 2 | 14 49 | (-) 8402 | 0.004271 | | 4 1 1 1 | 2 26 1 2 | 2 53 | (+) 8582 | 0.004494 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.010714 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.007906 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.011314 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.009074 | | 4 1 1 1 | 4 26 2 3 | 10 80 | (-) 9886 | -0.008961 | | 4 1 1 1 | 6 26 2 3 | 12 80 | (+) 9888 | 0.010933 | | 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | -0.013437 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | 0.011943 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.017159 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.014738 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.010711 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | -0.011942 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.011089 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.007905 | | 3 1 2 1 | 7 18 1 2 | 25 45 | (-) 8221 | -0.008961 | | 3 1 2 1 | 9 18 1 2 | 27 45 | (+) 8223 | 0.010932 | | 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | -0.013436 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.019003 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.015900 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004951 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.006187 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.015216 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.004190 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.007157 | | 3 1 2 1 | 1 26 1 3 | 19 80 | (+) 9895 | 0.004758 | | 3 1 2 1 | 1 26 1 3 | 19 80 | (-) 9895 | -0.005768 | | 3 1 2 1 | 1 27 1 3 | 19 81 | (-) 9943 | -0.005254 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.019004 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.015902 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004951 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.006187 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.015215 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.004190 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.007157 | | 2 1 3 1 | 1 18 1 2 | 34 45 | (+) 8230 | 0.004758 | | 2 1 3 1 | 1 18 1 2 | 34 45 | (-) 8230 | -0.005767 | | 2 1 3 1 | 1 19 1 2 | 34 46 | (-) 8278 | -0.004411 | | 2 1 3 1 | 3 19 1 2 | 36 46 | (-) 8280 | 0.004733 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.017157 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (+) 8292 | -0.008320 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.014736 | | 2 1 3 1 | 13 21 1 2 | 46 48 | (-) 8386 | -0.004240 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.007738 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006260 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.007855 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.008614 | | 2 1 3 1 | 2 25 1 3 | 35 79 | (+) 9863 | -0.005506 | | 2 1 3 1 | 2 25 1 3 | 35 79 | (-) 9863 | 0.005710 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.008029 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.006145 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.005591 | | 2 1 3 1 | 10 26 1 3 | 43 80 | (+) 9919 | -0.004248 | | 2 1 3 1 | 1 27 1 3 | 34 81 | (-) 9958 | -0.004411 | | 2 1 3 1 | 3 27 1 3 | 36 81 | (-) 9960 | 0.004733 | | 4 2 1 2 | 2 7 3 1 | 14 88 | (+) 10274 | 0.006047 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.011089 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (-) 10051 | -0.004966 | | 3 2 2 2 | 14 2 1 1 | 32 83 | (+) 10052 | 0.008321 | | 3 2 2 2 | 14 2 1 1 | 32 83 | (-) 10052 | 0.004272 | | 2 2 3 2 | 13 2 1 1 | 46 83 | (-) 10066 | -0.004240 | | 2 2 3 2 | 2 6 1 1 | 35 87 | (+) 10247 | 0.004495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.004188 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -112.7607472015680798 Iter. 1: Coupled cluster CCSD energy : -112.7639713421343970 Iter. 2: Coupled cluster CCSD energy : -112.7692144523231406 Iter. 3: Coupled cluster CCSD energy : -112.7692232365498199 Iter. 4: Coupled cluster CCSD energy : -112.7692203654390823 Iter. 5: Coupled cluster CCSD energy : -112.7692296978095499 Iter. 6: Coupled cluster CCSD energy : -112.7692278253934148 Iter. 7: Coupled cluster CCSD energy : -112.7692278541949946 Iter. 8: Coupled cluster CCSD energy : -112.7692278198184823 Iter. 9: Coupled cluster CCSD energy : -112.7692277875287772 Iter. 10: Coupled cluster CCSD energy : -112.7692277783868207 CCSD energy converged to within 0.10D-07 is -112.769227778387 Final 2-norm of the CC vector function: 2.73036491D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4410905077 Total RSTAR energy: -112.7607472016 Total CCSD energy: -112.7692277784 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4948430054 13.4653631447 2 0.5754251467 15.6581147505 3 0.6385645557 17.3762254686 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.274384772943876 @@ 1 2 -112.193802631702283 @@ 1 3 -112.130663222665660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1482 % Double Excitation Contribution : 4.8518 % ||T1||/||T2|| : 4.4284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.964173 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.067806 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.085636 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.047520 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.077131 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.077131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195088 Printed all double excitations greater than 0.044054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1470 % Double Excitation Contribution : 3.8530 % ||T1||/||T2|| : 4.9954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.958464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.044988 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.110266 | | 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.042433 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.042486 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.042486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.196109 Printed all double excitations greater than 0.039258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1521 % Double Excitation Contribution : 4.8479 % ||T1||/||T2|| : 4.4303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.633949 | | 2 2 | 2 1 | 83 | | 0.243762 | | 3 3 | 1 1 | 97 | | 0.633949 | | 3 3 | 2 1 | 98 | | -0.243762 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.052004 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.061661 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.052004 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.061661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.044036 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4654039679 12.6642861842 2 0.5114679791 13.9177516894 3 0.5741998065 15.6247715486 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.303823810456706 @@ 1 2 -112.257759799321349 @@ 1 3 -112.195027971864278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8898 % Double Excitation Contribution (+/-): 0.1991 % / 0.9111 % ||T1||/||T2|| : 9.4379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.943053 | | 1 1 | 2 3 | 56 | | -0.275434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.033461 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.023460 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.036151 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.036151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2418 % Double Excitation Contribution (+/-): 0.1048 % / 0.6535 % ||T1||/||T2|| : 11.4407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.280319 | | 1 1 | 2 3 | 56 | | 0.939234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038920 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.024877 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.022720 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.022720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1429 % Double Excitation Contribution (+/-): 0.2830 % / 0.5741 % ||T1||/||T2|| : 10.7550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.610802 | | 2 2 | 2 1 | 83 | | -0.281014 | | 3 3 | 1 1 | 97 | | 0.610786 | | 3 3 | 2 1 | 98 | | -0.281006 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.024481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018516 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4227366772 11.5032501423 2 0.6030077262 16.4086749190 3 0.6468500655 17.6016856586 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.346491101211072 @@ 2 2 -112.166220052195044 @@ 2 3 -112.122377712886689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9521 % Double Excitation Contribution : 5.0479 % ||T1||/||T2|| : 4.3371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.945795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.068485 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.083393 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.053189 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.063214 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.057083 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.051927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.194887 Printed all double excitations greater than 0.044935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8454 % Double Excitation Contribution : 4.1546 % ||T1||/||T2|| : 4.8031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.932714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.048932 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.096707 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.058177 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.042639 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.044548 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.050168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.195801 Printed all double excitations greater than 0.040766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4857 % Double Excitation Contribution : 5.5143 % ||T1||/||T2|| : 4.1394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.895453 | | 2 1 | 2 2 | 17 | | -0.263696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.092027 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.048421 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.068044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.194408 Printed all double excitations greater than 0.046965 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3367144330 9.1624658057 2 0.5694075461 15.4943675089 3 0.6031098799 16.4114546616 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.432513345377259 @@ 2 2 -112.199820232291145 @@ 2 3 -112.166117898531496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2220 % Double Excitation Contribution (+/-): 0.1182 % / 0.6598 % ||T1||/||T2|| : 11.2929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.907141 | | 2 1 | 2 3 | 32 | | -0.369891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022438 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028932 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.019112 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.023453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8984 % Double Excitation Contribution (+/-): 0.1672 % / 0.9344 % ||T1||/||T2|| : 9.4752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.380286 | | 2 1 | 2 3 | 32 | | 0.904805 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.034850 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.031594 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033651 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5546 % Double Excitation Contribution (+/-): 0.3200 % / 1.1253 % ||T1||/||T2|| : 8.2576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.890696 | | 2 1 | 2 2 | 17 | | -0.380834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.026324 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.034318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024045 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4227366772 11.5032501423 2 0.6030077262 16.4086749190 3 0.6468500655 17.6016856586 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.346491101211058 @@ 3 2 -112.166220052195030 @@ 3 3 -112.122377712886689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9521 % Double Excitation Contribution : 5.0479 % ||T1||/||T2|| : 4.3371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.945795 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.068485 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.083393 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.053189 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.051927 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.063214 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.057083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.194887 Printed all double excitations greater than 0.044935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8454 % Double Excitation Contribution : 4.1546 % ||T1||/||T2|| : 4.8031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.932714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.048932 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.096707 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.042639 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.058177 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.044548 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.050168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.195801 Printed all double excitations greater than 0.040766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4857 % Double Excitation Contribution : 5.5143 % ||T1||/||T2|| : 4.1394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.895453 | | 3 1 | 2 2 | 17 | | -0.263696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.068044 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.092027 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.048421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.194408 Printed all double excitations greater than 0.046965 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3367144330 9.1624658057 2 0.5694075461 15.4943675089 3 0.6031098799 16.4114546616 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.432513345377259 @@ 3 2 -112.199820232291131 @@ 3 3 -112.166117898531482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2220 % Double Excitation Contribution (+/-): 0.1182 % / 0.6598 % ||T1||/||T2|| : 11.2929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.907141 | | 3 1 | 2 3 | 32 | | -0.369891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022438 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028932 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.019112 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.023453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8984 % Double Excitation Contribution (+/-): 0.1672 % / 0.9344 % ||T1||/||T2|| : 9.4752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.380286 | | 3 1 | 2 3 | 32 | | 0.904805 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.034850 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.031594 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033651 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5546 % Double Excitation Contribution (+/-): 0.3200 % / 1.1253 % ||T1||/||T2|| : 8.2576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.890696 | | 3 1 | 2 2 | 17 | | -0.380834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.034318 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.026324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024045 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6358841162 17.3032869978 2 0.6385645769 17.3762260440 3 0.8462443814 23.0274809973 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.133343662229578 @@ 4 2 -112.130663201519582 @@ 4 3 -111.922983397005211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4944 % Double Excitation Contribution : 3.5056 % ||T1||/||T2|| : 5.2465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.633191 | | 2 3 | 2 1 | 35 | | 0.253103 | | 3 2 | 1 1 | 19 | | 0.633191 | | 3 2 | 2 1 | 20 | | -0.253103 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | 17 | 0.009653 | | 3 2 1 1 | 3 1 3 1 | 33 1 | 33 | 0.007674 | | 3 2 1 1 | 1 2 1 2 | 1 17 | 1249 | -0.009653 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.017967 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.010572 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.017967 | | 3 2 1 1 | 1 3 1 3 | 1 33 | 2497 | -0.007674 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.010572 | | 4 2 2 1 | 4 1 1 1 | 49 1 | 49 | 0.011854 | | 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | 0.023742 | | 4 2 2 1 | 6 1 1 3 | 51 31 | 2391 | -0.007771 | | 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | -0.013413 | | 4 2 2 1 | 4 3 1 3 | 49 33 | 2545 | -0.009140 | | 1 2 3 1 | 2 1 1 1 | 53 1 | 53 | 0.013020 | | 1 2 3 1 | 22 1 1 1 | 73 1 | 73 | 0.011854 | | 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | 0.013020 | | 1 2 3 1 | 2 1 1 2 | 53 16 | 1223 | -0.008898 | | 1 2 3 1 | 23 1 1 2 | 74 16 | 1244 | -0.008898 | | 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | 0.023742 | | 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | -0.013413 | | 1 2 3 1 | 22 3 1 3 | 73 33 | 2569 | -0.009140 | | 3 1 1 2 | 1 1 1 1 | 1 46 | 3511 | -0.011854 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | -0.023742 | | 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | 0.013413 | | 3 1 1 2 | 3 1 3 1 | 33 46 | 3543 | 0.009140 | | 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | -0.013020 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 3604 | 0.008898 | | 3 1 1 2 | 1 10 1 1 | 1 55 | 4213 | 0.011854 | | 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | 0.023742 | | 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | -0.013413 | | 3 1 1 2 | 3 10 3 1 | 33 55 | 4245 | -0.009140 | | 3 1 1 2 | 1 12 3 1 | 31 57 | 4399 | 0.007771 | | 3 1 1 2 | 1 14 1 1 | 1 59 | 4525 | 0.013020 | | 3 1 1 2 | 1 14 2 1 | 16 59 | 4540 | -0.008898 | | 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | 0.012017 | | 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.018553 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.037214 | | 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | -0.029642 | | 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | -0.012654 | | 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | 0.013966 | | 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | -0.008493 | | 4 1 1 1 | 4 19 2 2 | 10 46 | 8254 | -0.007672 | | 4 1 1 1 | 2 22 3 2 | 14 49 | 8402 | 0.009669 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.037214 | | 4 1 1 1 | 2 25 1 3 | 2 79 | 9830 | 0.008470 | | 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | 0.024019 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.037214 | | 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | 0.029642 | | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.012772 | | 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | -0.012781 | | 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | -0.009012 | | 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | -0.016630 | | 3 1 2 1 | 5 3 1 2 | 23 30 | 7499 | 0.008493 | | 3 1 2 1 | 3 17 1 2 | 21 44 | 8169 | -0.010516 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.037214 | | 3 1 2 1 | 14 17 1 2 | 32 44 | 8180 | -0.008470 | | 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | -0.024019 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.015774 | | 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | 0.012781 | | 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | 0.013211 | | 3 1 2 1 | 1 21 1 2 | 19 48 | 8359 | -0.007885 | | 3 1 2 1 | 2 21 1 2 | 20 48 | 8360 | 0.009886 | | 3 1 2 1 | 2 23 1 3 | 20 77 | 9752 | 0.009245 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.008065 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | -0.021049 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.008507 | | 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | 0.016630 | | 3 1 2 1 | 8 24 1 3 | 26 78 | 9806 | -0.015133 | | 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | 0.012630 | | 3 1 2 1 | 13 24 1 3 | 31 78 | 9811 | 0.009196 | | 3 1 2 1 | 3 25 1 3 | 21 79 | 9849 | 0.010516 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.015774 | | 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | -0.012781 | | 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | -0.013211 | | 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | 0.016630 | | 2 1 3 1 | 5 3 1 2 | 38 30 | 7514 | -0.008493 | | 2 1 3 1 | 2 15 1 2 | 35 42 | 8087 | -0.009245 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.008065 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | 0.021049 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.008507 | | 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | 0.016630 | | 2 1 3 1 | 8 16 1 2 | 41 43 | 8141 | 0.015133 | | 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | -0.012630 | | 2 1 3 1 | 13 16 1 2 | 46 43 | 8146 | -0.009196 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.012772 | | 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | 0.012781 | | 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | 0.009012 | | 2 1 3 1 | 5 23 1 2 | 38 50 | 8474 | -0.007527 | | 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | -0.012017 | | 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.018553 | | 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | 0.012654 | | 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | -0.013965 | | 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | -0.008493 | | 2 1 3 1 | 10 26 1 3 | 43 80 | 9919 | 0.007672 | | 4 2 1 2 | 4 2 1 1 | 4 83 | 10024 | 0.007885 | | 4 2 1 2 | 5 2 1 1 | 5 83 | 10025 | -0.009886 | | 3 2 2 2 | 14 2 1 1 | 32 83 | 10052 | -0.009669 | | 3 2 2 2 | 5 4 1 1 | 23 85 | 10139 | 0.007527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196463 Printed all double excitations greater than 0.007489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1394 % Double Excitation Contribution : 5.8606 % ||T1||/||T2|| : 4.0079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.630562 | | 2 3 | 2 1 | 35 | | -0.242478 | | 3 2 | 1 1 | 19 | | 0.630562 | | 3 2 | 2 1 | 20 | | -0.242478 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.103447 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.061334 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.061334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194051 Printed all double excitations greater than 0.048417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1391 % Double Excitation Contribution : 5.8609 % ||T1||/||T2|| : 4.0078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.246775 | | 2 3 | 2 1 | 35 | | 0.633325 | | 3 2 | 1 1 | 19 | | 0.246762 | | 3 2 | 2 1 | 20 | | 0.633293 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.079184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194051 Printed all double excitations greater than 0.048419 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6065400108 16.5047932739 2 0.6293940122 17.1266822858 3 0.8353591378 22.7312784513 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.162687767540461 @@ 4 2 -112.139833766171947 @@ 4 3 -111.933868640611124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0822 % Double Excitation Contribution (+/-): 0.1735 % / 0.7443 % ||T1||/||T2|| : 10.3902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.627225 | | 2 3 | 2 1 | 35 | | -0.273155 | | 3 2 | 1 1 | 19 | | 0.627225 | | 3 2 | 2 1 | 20 | | -0.273155 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.004676 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.004676 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.007494 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.004495 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.007494 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.004495 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | -0.004155 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.006264 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | -0.005728 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.006152 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.004310 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.005148 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006013 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006413 | | 1 2 3 1 | 23 1 1 2 | 74 16 | (-) 1244 | 0.004316 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.011303 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.006376 | | 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004385 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006013 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.011303 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.006376 | | 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004385 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006413 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 3604 | -0.004316 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.006152 | | 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | 0.004155 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.006264 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.004310 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | 0.005728 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005148 | | 4 1 2 2 | 5 10 1 1 | 50 55 | (-) 4262 | -0.003881 | | 4 1 2 2 | 4 11 1 1 | 49 56 | (-) 4339 | -0.003881 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.005559 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.005861 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.006271 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.008935 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.017800 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.015211 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.004468 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.006775 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.003864 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.007297 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004293 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (+) 8252 | -0.004024 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.003924 | | 4 1 1 1 | 4 19 2 2 | 10 46 | (-) 8254 | 0.003922 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.013231 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.010736 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.017800 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.015211 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.006130 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.006735 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005123 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.004832 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.013231 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.008518 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.010736 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.007447 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | -0.004367 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.005970 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004310 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004953 | | 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004187 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | -0.004125 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.004583 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004973 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.004439 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.007021 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.009540 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.004465 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.004190 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.008179 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | 0.008048 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.007510 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.004614 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.005896 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004498 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.004832 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.007447 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | -0.004367 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.005970 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | -0.004125 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.004583 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004973 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.004439 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.007021 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.009540 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.004465 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.004190 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.008179 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.008048 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.007510 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.004614 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.005896 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004498 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.005728 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.006130 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.006735 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005123 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.005559 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.005861 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.006271 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.008935 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.004468 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.006775 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.003864 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.007297 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004293 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (+) 9917 | -0.004024 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.003924 | | 2 1 3 1 | 10 26 1 3 | 43 80 | (-) 9919 | 0.003922 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004310 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004953 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.008518 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.005728 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.003832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3072 % Double Excitation Contribution (+/-): 0.2015 % / 1.4913 % ||T1||/||T2|| : 7.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.638133 | | 2 3 | 2 1 | 35 | | 0.256926 | | 3 2 | 1 1 | 19 | | 0.638133 | | 3 2 | 2 1 | 20 | | -0.256926 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.053790 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.031777 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.031777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3564 % Double Excitation Contribution (+/-): 0.2377 % / 1.4059 % ||T1||/||T2|| : 7.7358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.275665 | | 2 3 | 2 1 | 35 | | 0.641377 | | 3 2 | 1 1 | 19 | | 0.275656 | | 3 2 | 2 1 | 20 | | 0.641354 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.036333 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.036334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025641 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -112.7692277783868207 Iter. 1: Coupled cluster CC3 energy : -112.7798640071653438 Iter. 2: Coupled cluster CC3 energy : -112.7798244857060439 Iter. 3: Coupled cluster CC3 energy : -112.7800757945297647 Iter. 4: Coupled cluster CC3 energy : -112.7801092861605241 Iter. 5: Coupled cluster CC3 energy : -112.7801036203754137 Iter. 6: Coupled cluster CC3 energy : -112.7801043820422393 Iter. 7: Coupled cluster CC3 energy : -112.7801043616934749 Iter. 8: Coupled cluster CC3 energy : -112.7801043448763068 Iter. 9: Coupled cluster CC3 energy : -112.7801043391363862 CC3 energy converged to within 0.10D-07 is -112.780104339136 Final 2-norm of the CC vector function: 2.15104991D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4410905077 Total RSTAR energy: -112.7692277784 Total CC3 energy: -112.7801043391 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.638565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4914320482 13.3725462763 2 0.5726888618 15.5836566499 3 0.6352813867 17.2868858939 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.288672290950046 @@ 1 2 -112.207415477385155 @@ 1 3 -112.144822952473504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1061 % Double Excitation Contribution : 5.8939 % ||T1||/||T2|| : 3.9958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.959047 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078663 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.092561 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.050995 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.086899 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.086899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194017 Printed all double excitations greater than 0.048555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5590 % Double Excitation Contribution : 4.4410 % ||T1||/||T2|| : 4.6387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.957036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.047561 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.115742 | | 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.042670 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.048171 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.048171 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.044257 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.044257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195509 Printed all double excitations greater than 0.042147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7734 % Double Excitation Contribution : 6.2266 % ||T1||/||T2|| : 3.8807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.629884 | | 2 2 | 2 1 | 83 | | 0.239777 | | 3 3 | 1 1 | 97 | | 0.629884 | | 3 3 | 2 1 | 98 | | -0.239777 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.067745 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.075170 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.067745 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.075170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.193673 Printed all double excitations greater than 0.049906 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= 0.635281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491435 13.372638 2 0.572691 15.583715 3 0.635284 17.286960 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.144820213581639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1061 % Double Excitation Contribution : 5.8939 % ||T1||/||T2|| : 3.9958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.959047 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078663 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.092561 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.050995 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.086899 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.086899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194017 Printed all double excitations greater than 0.048555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5590 % Double Excitation Contribution : 4.4410 % ||T1||/||T2|| : 4.6387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.957035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.047561 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.115742 | | 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.042670 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.048171 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.048171 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.044257 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.044257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195509 Printed all double excitations greater than 0.042147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7734 % Double Excitation Contribution : 6.2266 % ||T1||/||T2|| : 3.8807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.629884 | | 2 2 | 2 1 | 83 | | 0.239777 | | 3 3 | 1 1 | 97 | | 0.629884 | | 3 3 | 2 1 | 98 | | -0.239777 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.067745 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.075170 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.067745 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.075170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.193673 Printed all double excitations greater than 0.049906 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= 0.572691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491549 13.375724 2 0.572764 15.585712 Converged root to diff. -0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.207339948890152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1300 % Double Excitation Contribution : 5.8700 % ||T1||/||T2|| : 4.0045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.959174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078342 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.092364 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.050923 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.086692 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.086692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194041 Printed all double excitations greater than 0.048456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5715 % Double Excitation Contribution : 4.4285 % ||T1||/||T2|| : 4.6456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.957081 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.047491 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.115600 | | 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.042675 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.048045 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.048045 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.044140 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.044140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042088 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491686 13.379457 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491686 13.379453 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.288418457128273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1586 % Double Excitation Contribution : 5.8414 % ||T1||/||T2|| : 4.0149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.959321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077973 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.092136 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.050835 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.086448 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.086448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194071 Printed all double excitations greater than 0.048338 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.574200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4623908875 12.5822960940 2 0.5101681440 13.8823813770 3 0.5742430365 15.6259478950 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.317713451671324 @@ 1 2 -112.269936195177280 @@ 1 3 -112.205861302675160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6639 % Double Excitation Contribution (+/-): 0.2385 % / 1.0976 % ||T1||/||T2|| : 8.5932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.942621 | | 1 1 | 2 3 | 56 | | -0.273144 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036540 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.024651 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.040471 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.040471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1080 % Double Excitation Contribution (+/-): 0.1247 % / 0.7674 % ||T1||/||T2|| : 10.5405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.265370 | | 1 1 | 2 3 | 56 | | 0.944051 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.042411 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.025441 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.025335 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.025335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9918 % Double Excitation Contribution (+/-): 0.3489 % / 0.6594 % ||T1||/||T2|| : 9.9088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.612596 | | 2 2 | 2 1 | 83 | | -0.279392 | | 3 3 | 1 1 | 97 | | 0.612587 | | 3 3 | 2 1 | 98 | | -0.279388 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.028932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020082 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= 0.574243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462391 12.582296 2 0.510168 13.882381 3 0.574243 15.625949 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.205861276039272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6639 % Double Excitation Contribution (+/-): 0.2385 % / 1.0976 % ||T1||/||T2|| : 8.5932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.942621 | | 1 1 | 2 3 | 56 | | -0.273144 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036540 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.024651 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.040471 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.040471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1080 % Double Excitation Contribution (+/-): 0.1247 % / 0.7674 % ||T1||/||T2|| : 10.5405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.265370 | | 1 1 | 2 3 | 56 | | 0.944051 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.042411 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.025441 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.025335 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.025335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9918 % Double Excitation Contribution (+/-): 0.3489 % / 0.6594 % ||T1||/||T2|| : 9.9088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.612596 | | 2 2 | 2 1 | 83 | | -0.279392 | | 3 3 | 1 1 | 97 | | 0.612587 | | 3 3 | 2 1 | 98 | | -0.279388 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.028932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020082 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= 0.510168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462488 12.584933 2 0.510214 13.883619 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.269890724569109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6676 % Double Excitation Contribution (+/-): 0.2378 % / 1.0946 % ||T1||/||T2|| : 8.6055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.942621 | | 1 1 | 2 3 | 56 | | -0.273216 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036464 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.024627 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.040402 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.040402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1101 % Double Excitation Contribution (+/-): 0.1243 % / 0.7656 % ||T1||/||T2|| : 10.5532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.265730 | | 1 1 | 2 3 | 56 | | 0.943962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.042343 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.025431 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.025296 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.025296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018867 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462566 12.587073 Converged root to diff. -0.000079 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.317537894955322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6712 % Double Excitation Contribution (+/-): 0.2372 % / 1.0915 % ||T1||/||T2|| : 8.6173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.942646 | | 1 1 | 2 3 | 56 | | -0.273189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036394 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.024608 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.040335 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.040335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023055 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.646850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4202022789 11.4342856559 2 0.6005456804 16.3416792449 3 0.6451999062 17.5567825408 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.359902060277122 @@ 2 2 -112.179558658738372 @@ 2 3 -112.134904432902601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0183 % Double Excitation Contribution : 5.9817 % ||T1||/||T2|| : 3.9646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.942155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078769 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089295 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056358 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.071846 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.064457 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.059123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.193926 Printed all double excitations greater than 0.048915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9616 % Double Excitation Contribution : 5.0384 % ||T1||/||T2|| : 4.3414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.930807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058925 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.109034 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.065159 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.048252 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.049090 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.053018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.194896 Printed all double excitations greater than 0.044893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6792 % Double Excitation Contribution : 7.3208 % ||T1||/||T2|| : 3.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.886968 | | 2 1 | 2 2 | 17 | | -0.265361 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.112153 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.054533 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.085330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.192540 Printed all double excitations greater than 0.054114 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= 0.645200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420205 11.434350 2 0.600548 16.341739 3 0.645199 17.556750 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.134905612937629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0183 % Double Excitation Contribution : 5.9817 % ||T1||/||T2|| : 3.9646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.942155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078769 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089295 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056358 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.071846 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.064457 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.059123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.193926 Printed all double excitations greater than 0.048915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9616 % Double Excitation Contribution : 5.0384 % ||T1||/||T2|| : 4.3414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.930804 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058925 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.109034 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.065159 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.048252 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.049089 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.053018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.194896 Printed all double excitations greater than 0.044893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6792 % Double Excitation Contribution : 7.3208 % ||T1||/||T2|| : 3.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.886965 | | 2 1 | 2 2 | 17 | | -0.265359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.112153 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.054533 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.085330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.192540 Printed all double excitations greater than 0.054114 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= 0.600548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420277 11.436327 2 0.600619 16.343662 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.179485807364685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0313 % Double Excitation Contribution : 5.9687 % ||T1||/||T2|| : 3.9691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.942212 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078571 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089197 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056316 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.071759 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.064365 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.059026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.193939 Printed all double excitations greater than 0.048862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9756 % Double Excitation Contribution : 5.0244 % ||T1||/||T2|| : 4.3478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.930859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058712 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.108832 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.065077 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.048183 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.048991 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.052978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.194911 Printed all double excitations greater than 0.044830 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420552 11.443798 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420552 11.443789 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.359552813972172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0796 % Double Excitation Contribution : 5.9204 % ||T1||/||T2|| : 3.9863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.942444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.077882 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.088866 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056173 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.071382 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.064020 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.058674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.193989 Printed all double excitations greater than 0.048664 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.603110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3353985143 9.1266578360 2 0.5673195084 15.4375491136 3 0.6026129307 16.3979319866 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.444705824837641 @@ 2 2 -112.212784830711541 @@ 2 3 -112.177491408456618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0898 % Double Excitation Contribution (+/-): 0.1361 % / 0.7741 % ||T1||/||T2|| : 10.4339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.907828 | | 2 1 | 2 3 | 32 | | -0.367063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025596 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030932 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.021943 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6899 % Double Excitation Contribution (+/-): 0.2009 % / 1.1093 % ||T1||/||T2|| : 8.6791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.377383 | | 2 1 | 2 3 | 32 | | 0.905041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.023005 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.039621 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.035473 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035639 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.024042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1117 % Double Excitation Contribution (+/-): 0.4265 % / 1.4618 % ||T1||/||T2|| : 7.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.888277 | | 2 1 | 2 2 | 17 | | -0.379363 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.032374 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.030079 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.042594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027483 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= 0.602613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335399 9.126669 2 0.567320 15.437555 3 0.602611 16.397892 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.177492881598909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0898 % Double Excitation Contribution (+/-): 0.1361 % / 0.7741 % ||T1||/||T2|| : 10.4339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.907828 | | 2 1 | 2 3 | 32 | | -0.367063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025596 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030932 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.021943 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6899 % Double Excitation Contribution (+/-): 0.2009 % / 1.1093 % ||T1||/||T2|| : 8.6791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.377383 | | 2 1 | 2 3 | 32 | | 0.905041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.023005 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.039621 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.035473 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035639 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.024042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1117 % Double Excitation Contribution (+/-): 0.4265 % / 1.4618 % ||T1||/||T2|| : 7.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.888277 | | 2 1 | 2 2 | 17 | | -0.379363 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.032374 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.030079 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.042594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027483 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= 0.567320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335447 9.127975 2 0.567367 15.438831 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.212737733206467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0908 % Double Excitation Contribution (+/-): 0.1360 % / 0.7732 % ||T1||/||T2|| : 10.4398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.907827 | | 2 1 | 2 3 | 32 | | -0.367076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025562 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030909 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.021928 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6918 % Double Excitation Contribution (+/-): 0.2005 % / 1.1077 % ||T1||/||T2|| : 8.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.377364 | | 2 1 | 2 3 | 32 | | 0.905060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.022985 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.039582 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.035437 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035619 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.024032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022875 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335742 9.135994 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335741 9.135988 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.444362940653420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0983 % Double Excitation Contribution (+/-): 0.1351 % / 0.7666 % ||T1||/||T2|| : 10.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.907861 | | 2 1 | 2 3 | 32 | | -0.367089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025313 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030754 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.021800 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018992 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.646850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4202022789 11.4342856559 2 0.6005456804 16.3416792449 3 0.6451999062 17.5567825408 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.359902060277122 @@ 3 2 -112.179558658738372 @@ 3 3 -112.134904432902601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0183 % Double Excitation Contribution : 5.9817 % ||T1||/||T2|| : 3.9646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.942155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078769 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089295 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056358 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.059123 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.071846 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.064457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.193926 Printed all double excitations greater than 0.048915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9616 % Double Excitation Contribution : 5.0384 % ||T1||/||T2|| : 4.3414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.930807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058925 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.109034 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.048252 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.065159 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.049090 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.053018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.194896 Printed all double excitations greater than 0.044893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6792 % Double Excitation Contribution : 7.3208 % ||T1||/||T2|| : 3.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.886968 | | 3 1 | 2 2 | 17 | | -0.265361 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.085330 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.112153 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.054533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.192540 Printed all double excitations greater than 0.054114 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= 0.645200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420205 11.434350 2 0.600548 16.341739 3 0.645199 17.556750 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.134905612937629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0183 % Double Excitation Contribution : 5.9817 % ||T1||/||T2|| : 3.9646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.942155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078769 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089295 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056358 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.059123 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.071846 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.064457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.193926 Printed all double excitations greater than 0.048915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9616 % Double Excitation Contribution : 5.0384 % ||T1||/||T2|| : 4.3414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.930804 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058925 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.109034 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.048252 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.065159 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.049089 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.053018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.194896 Printed all double excitations greater than 0.044893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6792 % Double Excitation Contribution : 7.3208 % ||T1||/||T2|| : 3.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.886965 | | 3 1 | 2 2 | 17 | | -0.265359 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.085330 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.112153 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.054533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.192540 Printed all double excitations greater than 0.054114 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= 0.600548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420277 11.436327 2 0.600619 16.343662 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.179485807364671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0313 % Double Excitation Contribution : 5.9687 % ||T1||/||T2|| : 3.9691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.942212 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078571 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089197 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056316 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.059026 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.071759 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.064365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.193939 Printed all double excitations greater than 0.048862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9756 % Double Excitation Contribution : 5.0244 % ||T1||/||T2|| : 4.3478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.930859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058712 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.108832 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.048183 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.065077 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.048991 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.052978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.194911 Printed all double excitations greater than 0.044830 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420552 11.443798 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420552 11.443789 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.359552813972172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0796 % Double Excitation Contribution : 5.9204 % ||T1||/||T2|| : 3.9863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.942444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.077882 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.088866 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056173 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.058674 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.071382 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.064020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.193989 Printed all double excitations greater than 0.048664 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.603110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3353985143 9.1266578360 2 0.5673195084 15.4375491136 3 0.6026129307 16.3979319866 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.444705824837655 @@ 3 2 -112.212784830711541 @@ 3 3 -112.177491408456632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0898 % Double Excitation Contribution (+/-): 0.1361 % / 0.7741 % ||T1||/||T2|| : 10.4339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.907828 | | 3 1 | 2 3 | 32 | | -0.367063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025596 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030932 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.021943 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6899 % Double Excitation Contribution (+/-): 0.2009 % / 1.1093 % ||T1||/||T2|| : 8.6791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.377383 | | 3 1 | 2 3 | 32 | | 0.905041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.023005 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.039621 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.035473 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035639 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.024042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1117 % Double Excitation Contribution (+/-): 0.4265 % / 1.4618 % ||T1||/||T2|| : 7.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.888277 | | 3 1 | 2 2 | 17 | | -0.379363 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.042594 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.032374 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.030079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027483 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= 0.602613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335399 9.126669 2 0.567320 15.437555 3 0.602611 16.397892 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.177492881598909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0898 % Double Excitation Contribution (+/-): 0.1361 % / 0.7741 % ||T1||/||T2|| : 10.4339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.907828 | | 3 1 | 2 3 | 32 | | -0.367063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025596 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030932 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.021943 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6899 % Double Excitation Contribution (+/-): 0.2009 % / 1.1093 % ||T1||/||T2|| : 8.6791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.377383 | | 3 1 | 2 3 | 32 | | 0.905041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.023005 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.039621 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.035473 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035639 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.024042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1117 % Double Excitation Contribution (+/-): 0.4265 % / 1.4618 % ||T1||/||T2|| : 7.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.888277 | | 3 1 | 2 2 | 17 | | -0.379363 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.042594 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.032374 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.030079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027483 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= 0.567320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335447 9.127975 2 0.567367 15.438831 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.212737733206467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0908 % Double Excitation Contribution (+/-): 0.1360 % / 0.7732 % ||T1||/||T2|| : 10.4398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.907827 | | 3 1 | 2 3 | 32 | | -0.367076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025562 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030909 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.021928 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6918 % Double Excitation Contribution (+/-): 0.2005 % / 1.1077 % ||T1||/||T2|| : 8.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.377364 | | 3 1 | 2 3 | 32 | | 0.905060 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.022985 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.039582 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.035437 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035619 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.024032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022875 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335742 9.135994 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335741 9.135988 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.444362940653420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0983 % Double Excitation Contribution (+/-): 0.1351 % / 0.7666 % ||T1||/||T2|| : 10.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.907861 | | 3 1 | 2 3 | 32 | | -0.367089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025313 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030754 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.021800 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018992 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.846244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6339690022 17.2511740964 2 0.6348948403 17.2763674334 3 0.8427217368 22.9316249610 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.146135336922626 @@ 4 2 -112.145209498797669 @@ 4 3 -111.937382602377340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7901 % Double Excitation Contribution : 4.2099 % ||T1||/||T2|| : 4.7701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.631656 | | 2 3 | 2 1 | 35 | | 0.249954 | | 3 2 | 1 1 | 19 | | 0.631656 | | 3 2 | 2 1 | 20 | | -0.249954 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.044034 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.044034 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.044034 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.044034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1332 % Double Excitation Contribution : 7.8668 % ||T1||/||T2|| : 3.4222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.624329 | | 2 3 | 2 1 | 35 | | -0.237631 | | 3 2 | 1 1 | 19 | | 0.624328 | | 3 2 | 2 1 | 20 | | -0.237631 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.137516 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.075750 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.075750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.191972 Printed all double excitations greater than 0.056096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8865 % Double Excitation Contribution : 10.1135 % ||T1||/||T2|| : 2.9812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.257553 | | 2 3 | 2 1 | 35 | | 0.603997 | | 3 2 | 1 1 | 19 | | 0.257551 | | 3 2 | 2 1 | 20 | | 0.603992 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.089713 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.099662 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.099661 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.101671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.189617 Printed all double excitations greater than 0.063604 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= 0.842722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633971 17.251222 2 0.634901 17.276523 3 0.842725 22.931725 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.937378907838919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7901 % Double Excitation Contribution : 4.2099 % ||T1||/||T2|| : 4.7701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.631656 | | 2 3 | 2 1 | 35 | | 0.249954 | | 3 2 | 1 1 | 19 | | 0.631656 | | 3 2 | 2 1 | 20 | | -0.249954 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.044034 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.044034 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.044034 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.044034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1333 % Double Excitation Contribution : 7.8667 % ||T1||/||T2|| : 3.4223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.624332 | | 2 3 | 2 1 | 35 | | -0.237623 | | 3 2 | 1 1 | 19 | | 0.624332 | | 3 2 | 2 1 | 20 | | -0.237623 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.137514 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.075749 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.075749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.191972 Printed all double excitations greater than 0.056095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8863 % Double Excitation Contribution : 10.1137 % ||T1||/||T2|| : 2.9812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.257535 | | 2 3 | 2 1 | 35 | | 0.604004 | | 3 2 | 1 1 | 19 | | 0.257533 | | 3 2 | 2 1 | 20 | | 0.603999 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.089717 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.099664 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.099663 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.101672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.189617 Printed all double excitations greater than 0.063604 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= 0.634901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634152 17.256165 2 0.635287 17.287043 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= 0.635287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634152 17.256160 2 0.635287 17.287028 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.144817727262136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8398 % Double Excitation Contribution : 4.1602 % ||T1||/||T2|| : 4.7997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.631848 | | 2 3 | 2 1 | 35 | | 0.250003 | | 3 2 | 1 1 | 19 | | 0.631848 | | 3 2 | 2 1 | 20 | | -0.250003 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.043523 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.043523 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.043523 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.043523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195796 Printed all double excitations greater than 0.040793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3104 % Double Excitation Contribution : 7.6896 % ||T1||/||T2|| : 3.4648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.624937 | | 2 3 | 2 1 | 35 | | -0.237936 | | 3 2 | 1 1 | 19 | | 0.624937 | | 3 2 | 2 1 | 20 | | -0.237936 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.134386 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.074565 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.074565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.192157 Printed all double excitations greater than 0.055460 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.634152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634153 17.256175 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.145951566518576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8398 % Double Excitation Contribution : 4.1602 % ||T1||/||T2|| : 4.7997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.631848 | | 2 3 | 2 1 | 35 | | 0.250003 | | 3 2 | 1 1 | 19 | | 0.631848 | | 3 2 | 2 1 | 20 | | -0.250003 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.043523 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.043523 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.043523 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.043523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195796 Printed all double excitations greater than 0.040793 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.835359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6059516350 16.4887827539 2 0.6255236121 17.0213633405 3 0.8328855476 22.6639686395 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.174152704091625 @@ 4 2 -112.154580727065834 @@ 4 3 -111.947218791505506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8984 % Double Excitation Contribution (+/-): 0.2091 % / 0.8925 % ||T1||/||T2|| : 9.4749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.627916 | | 2 3 | 2 1 | 35 | | -0.270045 | | 3 2 | 1 1 | 19 | | 0.627916 | | 3 2 | 2 1 | 20 | | -0.270045 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.021054 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.021054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6673 % Double Excitation Contribution (+/-): 0.2478 % / 2.0849 % ||T1||/||T2|| : 6.4706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.636797 | | 2 3 | 2 1 | 35 | | 0.253773 | | 3 2 | 1 1 | 19 | | 0.636796 | | 3 2 | 2 1 | 20 | | -0.253773 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.073248 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.040073 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.040073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7503 % Double Excitation Contribution (+/-): 0.3103 % / 1.9394 % ||T1||/||T2|| : 6.5916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.273044 | | 2 3 | 2 1 | 35 | | 0.640162 | | 3 2 | 1 1 | 19 | | 0.273038 | | 3 2 | 2 1 | 20 | | 0.640148 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.045495 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.045494 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.031562 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.031561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197737 Printed all double excitations greater than 0.029998 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= 0.832886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605950 16.488736 2 0.625523 17.021355 3 0.832881 22.663857 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.947222902756636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8984 % Double Excitation Contribution (+/-): 0.2091 % / 0.8925 % ||T1||/||T2|| : 9.4749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.627917 | | 2 3 | 2 1 | 35 | | -0.270044 | | 3 2 | 1 1 | 19 | | 0.627917 | | 3 2 | 2 1 | 20 | | -0.270044 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.021054 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.021054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6673 % Double Excitation Contribution (+/-): 0.2478 % / 2.0849 % ||T1||/||T2|| : 6.4706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.636797 | | 2 3 | 2 1 | 35 | | 0.253773 | | 3 2 | 1 1 | 19 | | 0.636796 | | 3 2 | 2 1 | 20 | | -0.253773 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.073248 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.040073 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.040073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7503 % Double Excitation Contribution (+/-): 0.3103 % / 1.9394 % ||T1||/||T2|| : 6.5917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.273039 | | 2 3 | 2 1 | 35 | | 0.640164 | | 3 2 | 1 1 | 19 | | 0.273033 | | 3 2 | 2 1 | 20 | | 0.640150 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.045494 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.045494 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.031562 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.031561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197737 Printed all double excitations greater than 0.029998 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= 0.625523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606057 16.491643 2 0.625934 17.032536 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= 0.625934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606057 16.491649 2 0.625934 17.032538 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.154170081157474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9111 % Double Excitation Contribution (+/-): 0.2067 % / 0.8822 % ||T1||/||T2|| : 9.5308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.627956 | | 2 3 | 2 1 | 35 | | -0.270107 | | 3 2 | 1 1 | 19 | | 0.627956 | | 3 2 | 2 1 | 20 | | -0.270107 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005277 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005277 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.008076 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.005139 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.008076 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.005139 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | -0.004560 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.006705 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | -0.006272 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.006712 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.004574 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.005308 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006489 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006689 | | 1 2 3 1 | 23 1 1 2 | 74 16 | (-) 1244 | 0.004554 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.012415 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.006871 | | 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004686 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006489 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.012415 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.006871 | | 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004686 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006689 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 3604 | -0.004554 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.006712 | | 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | 0.004560 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.006705 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.004574 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | 0.006272 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005308 | | 4 1 2 2 | 5 10 1 1 | 50 55 | (-) 4262 | -0.004199 | | 4 1 2 2 | 4 11 1 1 | 49 56 | (-) 4339 | -0.004199 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.006627 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006678 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.007290 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.010142 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.020811 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016572 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.004931 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.007596 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.004219 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.007701 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004653 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (+) 8252 | -0.004222 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.004195 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.015616 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.011817 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.020811 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016572 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.006911 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.007469 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005473 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.004978 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.015616 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.009462 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011817 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.008369 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | -0.004851 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006376 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004770 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.005284 | | 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004647 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | -0.004465 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.004800 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.005603 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.005100 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.008705 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.011754 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.004970 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.004688 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.009024 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | 0.008647 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.008199 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.005112 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.006574 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004645 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.004978 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.008369 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | -0.004851 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006376 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | -0.004465 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.004800 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.005603 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.005100 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.008705 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.011754 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.004970 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.004688 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.009024 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.008647 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.008199 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.005112 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.006574 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004645 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006224 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.006911 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.007469 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005473 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.006627 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006678 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.007290 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.010142 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.004931 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.007596 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.004219 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.007701 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004653 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (+) 9917 | -0.004222 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.004195 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004770 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.005284 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.009462 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006224 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.004174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7240 % Double Excitation Contribution (+/-): 0.2446 % / 2.0314 % ||T1||/||T2|| : 6.5526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.636962 | | 2 3 | 2 1 | 35 | | 0.253955 | | 3 2 | 1 1 | 19 | | 0.636962 | | 3 2 | 2 1 | 20 | | -0.253955 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.071463 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.039408 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.039408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197711 Printed all double excitations greater than 0.030173 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606067 16.491923 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.174037318728097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9120 % Double Excitation Contribution (+/-): 0.2065 % / 0.8815 % ||T1||/||T2|| : 9.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.627958 | | 2 3 | 2 1 | 35 | | -0.270117 | | 3 2 | 1 1 | 19 | | 0.627958 | | 3 2 | 2 1 | 20 | | -0.270117 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005274 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005274 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.008071 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.005136 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.008071 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.005136 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | -0.004558 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.006703 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | -0.006271 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.006710 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.004573 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.005308 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006487 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006688 | | 1 2 3 1 | 23 1 1 2 | 74 16 | (-) 1244 | 0.004554 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.012411 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.006870 | | 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004686 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006487 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.012411 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.006870 | | 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004686 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006688 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 3604 | -0.004554 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.006710 | | 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | 0.004558 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.006703 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.004573 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | 0.006271 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005308 | | 4 1 2 2 | 5 10 1 1 | 50 55 | (-) 4262 | -0.004197 | | 4 1 2 2 | 4 11 1 1 | 49 56 | (-) 4339 | -0.004197 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.006620 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006671 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.007283 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.010134 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.020796 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016566 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.004929 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.007592 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.004217 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.007700 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004653 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (+) 8252 | -0.004221 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.004194 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.015602 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.011812 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.020796 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016566 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.006911 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.007465 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005472 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.004978 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.015602 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.009453 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011812 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.008369 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | -0.004848 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006374 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004768 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.005281 | | 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004642 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | -0.004461 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.004798 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.005601 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.005097 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.008698 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.011743 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.004968 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.004686 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.009021 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | 0.008644 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.008196 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.005109 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.006570 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004645 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.004978 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.008369 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | -0.004848 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006374 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | -0.004461 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.004798 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.005601 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.005097 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.008698 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.011743 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.004968 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.004686 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.009021 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.008644 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.008196 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.005109 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.006570 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004645 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006220 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.006911 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.007465 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005472 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.006620 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006671 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.007283 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.010134 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.004929 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.007592 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.004217 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.007700 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004653 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (+) 9917 | -0.004221 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.004194 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004768 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.005281 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.009453 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006220 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.004172 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.4410905077 Total MP2 energy: -112.7585446669 Total CC2 energy: -112.7607472016 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4972340 | 13.53042 | 109130.241 | 96.68 | | ^1A1 | 2 | 0.5809928 | 15.80962 | 127513.176 | 97.81 | | ^1A1 | 3 | 0.6487276 | 17.65278 | 142379.258 | 97.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4665445 | 12.69532 | 102394.671 | 99.20 | | ^3A1 | 2 | 0.5119980 | 13.93218 | 112370.578 | 99.49 | | ^3A1 | 3 | 0.5807636 | 15.80338 | 127462.883 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4269258 | 11.61724 | 93699.389 | 96.74 | | ^1B1 | 2 | 0.6056015 | 16.47926 | 132914.167 | 97.32 | | ^1B1 | 3 | 0.6443295 | 17.53310 | 141413.977 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3372426 | 9.17684 | 74016.184 | 99.46 | | ^3B1 | 2 | 0.5728290 | 15.58747 | 125721.439 | 99.31 | | ^3B1 | 3 | 0.6017166 | 16.37354 | 132061.517 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4269258 | 11.61724 | 93699.389 | 96.74 | | ^1B2 | 2 | 0.6056015 | 16.47926 | 132914.167 | 97.32 | | ^1B2 | 3 | 0.6443295 | 17.53310 | 141413.977 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3372426 | 9.17684 | 74016.184 | 99.46 | | ^3B2 | 2 | 0.5728290 | 15.58747 | 125721.439 | 99.31 | | ^3B2 | 3 | 0.6017166 | 16.37354 | 132061.517 | 98.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6407565 | 17.43587 | 140629.802 | 97.36 | | ^1A2 | 2 | 0.6487276 | 17.65277 | 142379.239 | 96.96 | | ^1A2 | 3 | 0.8544310 | 23.25025 | 187525.917 | 96.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6117503 | 16.64657 | 134263.673 | 99.25 | | ^3A2 | 2 | 0.6402170 | 17.42119 | 140511.387 | 99.05 | | ^3A2 | 3 | 0.8427186 | 22.93154 | 184955.342 | 98.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.2635132309 2 ^1A1 -112.1797544174 3 ^1A1 -112.1120195642 1 ^3A1 -112.2942027500 2 ^3A1 -112.2487491730 3 ^3A1 -112.1799835671 1 ^1B1 -112.3338213678 2 ^1B1 -112.1551456920 3 ^1B1 -112.1164177076 1 ^3B1 -112.4235046498 2 ^3B1 -112.1879181727 3 ^3B1 -112.1590306483 1 ^1B2 -112.3338213678 2 ^1B2 -112.1551456920 3 ^1B2 -112.1164177076 1 ^3B2 -112.4235046498 2 ^3B2 -112.1879181727 3 ^3B2 -112.1590306483 1 ^1A2 -112.1199906732 2 ^1A2 -112.1120196476 3 ^1A2 -111.9063162487 1 ^3A2 -112.1489968917 2 ^3A2 -112.1205302091 3 ^3A2 -111.9180286475 Total SCF energy: -112.4410905077 Total RSTAR energy: -112.7607472016 Total CCSD energy: -112.7692277784 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4948430 | 13.46536 | 108605.485 | 95.15 | | ^1A1 | 2 | 0.5754251 | 15.65811 | 126291.221 | 96.15 | | ^1A1 | 3 | 0.6385646 | 17.37623 | 140148.719 | 95.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4654040 | 12.66429 | 102144.363 | 98.89 | | ^3A1 | 2 | 0.5114680 | 13.91775 | 112254.245 | 99.24 | | ^3A1 | 3 | 0.5741998 | 15.62477 | 126022.290 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4227367 | 11.50325 | 92779.976 | 94.95 | | ^1B1 | 2 | 0.6030077 | 16.40867 | 132344.897 | 95.85 | | ^1B1 | 3 | 0.6468501 | 17.60169 | 141967.178 | 94.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3367144 | 9.16247 | 73900.275 | 99.22 | | ^3B1 | 2 | 0.5694075 | 15.49437 | 124970.510 | 98.90 | | ^3B1 | 3 | 0.6031099 | 16.41145 | 132367.317 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4227367 | 11.50325 | 92779.976 | 94.95 | | ^1B2 | 2 | 0.6030077 | 16.40867 | 132344.897 | 95.85 | | ^1B2 | 3 | 0.6468501 | 17.60169 | 141967.178 | 94.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3367144 | 9.16247 | 73900.275 | 99.22 | | ^3B2 | 2 | 0.5694075 | 15.49437 | 124970.510 | 98.90 | | ^3B2 | 3 | 0.6031099 | 16.41145 | 132367.317 | 98.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6358841 | 17.30329 | 139560.431 | 96.49 | | ^1A2 | 2 | 0.6385646 | 17.37623 | 140148.724 | 94.14 | | ^1A2 | 3 | 0.8462444 | 23.02748 | 185729.172 | 94.14 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6065400 | 16.50479 | 133120.144 | 99.08 | | ^3A2 | 2 | 0.6293940 | 17.12668 | 138136.018 | 98.31 | | ^3A2 | 3 | 0.8353591 | 22.73128 | 183340.137 | 98.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.2743847729 2 ^1A1 -112.1938026317 3 ^1A1 -112.1306632227 1 ^3A1 -112.3038238105 2 ^3A1 -112.2577597993 3 ^3A1 -112.1950279719 1 ^1B1 -112.3464911012 2 ^1B1 -112.1662200522 3 ^1B1 -112.1223777129 1 ^3B1 -112.4325133454 2 ^3B1 -112.1998202323 3 ^3B1 -112.1661178985 1 ^1B2 -112.3464911012 2 ^1B2 -112.1662200522 3 ^1B2 -112.1223777129 1 ^3B2 -112.4325133454 2 ^3B2 -112.1998202323 3 ^3B2 -112.1661178985 1 ^1A2 -112.1333436622 2 ^1A2 -112.1306632015 3 ^1A2 -111.9229833970 1 ^3A2 -112.1626877675 2 ^3A2 -112.1398337662 3 ^3A2 -111.9338686406 Total SCF energy: -112.4410905077 Total RSTAR energy: -112.7692277784 Total CC3 energy: -112.7801043391 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4916859 | 13.37945 | 107912.577 | 94.16 | | ^1A1 | 2 | 0.5727644 | 15.58571 | 125707.252 | 95.57 | | ^1A1 | 3 | 0.6352841 | 17.28696 | 139428.748 | 93.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4625664 | 12.58707 | 101521.599 | 98.67 | | ^3A1 | 2 | 0.5102136 | 13.88362 | 111978.944 | 99.11 | | ^3A1 | 3 | 0.5742431 | 15.62595 | 126031.783 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4205515 | 11.44379 | 92300.390 | 94.08 | | ^1B1 | 2 | 0.6006185 | 16.34366 | 131820.530 | 94.98 | | ^1B1 | 3 | 0.6451987 | 17.55675 | 141604.751 | 92.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3357414 | 9.13599 | 73686.719 | 99.10 | | ^3B1 | 2 | 0.5673666 | 15.43883 | 124522.576 | 98.69 | | ^3B1 | 3 | 0.6026115 | 16.39789 | 132257.926 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4205515 | 11.44379 | 92300.390 | 94.08 | | ^1B2 | 2 | 0.6006185 | 16.34366 | 131820.530 | 94.98 | | ^1B2 | 3 | 0.6451987 | 17.55675 | 141604.751 | 92.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3357414 | 9.13599 | 73686.719 | 99.10 | | ^3B2 | 2 | 0.5673666 | 15.43883 | 124522.576 | 98.69 | | ^3B2 | 3 | 0.6026115 | 16.39789 | 132257.926 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6341528 | 17.25617 | 139180.445 | 95.84 | | ^1A2 | 2 | 0.6352866 | 17.28703 | 139429.294 | 92.31 | | ^1A2 | 3 | 0.8427254 | 22.93173 | 184956.852 | 89.89 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6060670 | 16.49192 | 133016.335 | 98.91 | | ^3A2 | 2 | 0.6259343 | 17.03254 | 137376.689 | 97.72 | | ^3A2 | 3 | 0.8328814 | 22.66386 | 182796.345 | 97.75 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.2884184571 2 ^1A1 -112.2073399489 3 ^1A1 -112.1448202136 1 ^3A1 -112.3175378950 2 ^3A1 -112.2698907246 3 ^3A1 -112.2058612760 1 ^1B1 -112.3595528140 2 ^1B1 -112.1794858074 3 ^1B1 -112.1349056129 1 ^3B1 -112.4443629407 2 ^3B1 -112.2127377332 3 ^3B1 -112.1774928816 1 ^1B2 -112.3595528140 2 ^1B2 -112.1794858074 3 ^1B2 -112.1349056129 1 ^3B2 -112.4443629407 2 ^3B2 -112.2127377332 3 ^3B2 -112.1774928816 1 ^1A2 -112.1459515665 2 ^1A2 -112.1448177273 3 ^1A2 -111.9373789078 1 ^3A2 -112.1740373187 2 ^3A2 -112.1541700812 3 ^3A2 -111.9472229028 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8727.232 908.117 Date and time (Linux) : Wed Oct 9 15:27:09 2019 Host name : nazare022.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 25 minutes 28 seconds Total wall time used in DALTON: 15 minutes 8 seconds Date and time (Linux) : Wed Oct 9 15:27:09 2019 Host name : nazare022.cluster