************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:42:14 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 0.98589333 Isotope 1 6 : 0.00000000 0.00000000 -1.31410667 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3141066690 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9858933310 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.156451 0.000000 1.000000 0.000000 IC 10.156451 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 49759.41 MHz ( 1.659795 cm-1) @ Nuclear repulsion energy : 20.869565217391 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 0.00250663 0.00637123 0.02125213 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.63 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.684579 -11.345678 -1.539720 -0.800524 -0.471556 -0.162842 Huckel EWMO eigenvalues for symmetry : 2 -0.700707 -0.322393 Huckel EWMO eigenvalues for symmetry : 3 -0.700707 -0.322393 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:42:14 2019 Host name : nazare065.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.20 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.514051120 2.11D+00 -1.13D+02 5 1 1 0 Virial theorem: -V/T = 2.005377 @ MULPOP C 0.50; O -0.50; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.740312688 5.02D-01 -2.26D-01 5 1 1 0 Virial theorem: -V/T = 2.005205 @ MULPOP C 0.08; O -0.08; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.751936963 2.53D-01 -1.16D-02 5 1 1 0 Virial theorem: -V/T = 2.002800 @ MULPOP C 0.22; O -0.22; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.754653521 8.56D-02 -2.72D-03 5 1 1 0 Virial theorem: -V/T = 2.005730 @ MULPOP C 0.14; O -0.14; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.755110014 1.29D-02 -4.56D-04 5 1 1 0 Virial theorem: -V/T = 2.004897 @ MULPOP C 0.16; O -0.16; ----------------------------------------------------------------------------- @ 6 -112.755134683 5.61D-03 -2.47D-05 5 1 1 0 Virial theorem: -V/T = 2.004887 @ MULPOP C 0.16; O -0.16; ----------------------------------------------------------------------------- @ 7 -112.755137315 8.45D-04 -2.63D-06 5 1 1 0 Virial theorem: -V/T = 2.004909 @ MULPOP C 0.16; O -0.16; ----------------------------------------------------------------------------- @ 8 -112.755137420 1.47D-04 -1.05D-07 5 1 1 0 Virial theorem: -V/T = 2.004911 @ MULPOP C 0.16; O -0.16; ----------------------------------------------------------------------------- @ 9 -112.755137422 1.28D-05 -2.57D-09 5 1 1 0 Virial theorem: -V/T = 2.004910 @ MULPOP C 0.16; O -0.16; ----------------------------------------------------------------------------- @ 10 -112.755137422 1.70D-06 -2.20D-11 5 1 1 0 Virial theorem: -V/T = 2.004910 @ MULPOP C 0.16; O -0.16; ----------------------------------------------------------------------------- @ 11 -112.755137422 3.24D-07 -3.13D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.755137422457 3.24D-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 -20.66680925 -11.39825132 -1.46203324 -0.79667579 -0.56169434 0.26093893 0.31016149 0.64754054 0.72532770 0.81471898 1.02738587 1.21946660 1.38439677 1.76043550 2.35759494 2.56020401 2.75494070 3.06888907 3.23555933 3.37481848 4.00673913 4.61031023 5.12661803 5.81994962 6.66286976 2 B1 -0.60274802 0.10620969 0.42057304 0.79053516 1.02192876 1.84497477 2.18595734 2.90463244 3.19685866 3.34297641 3.79770329 4.09163902 5.52004364 6.52929600 7.02239428 7.51993349 3 B2 -0.60274802 0.10620969 0.42057304 0.79053516 1.02192876 1.84497477 2.18595734 2.90463244 3.19685866 3.34297641 3.79770329 4.09163902 5.52004364 6.52929600 7.02239428 7.51993349 4 A2 0.81471898 1.76043550 3.06888907 3.23555933 5.81994962 6.73647175 E(LUMO) : 0.10620969 au (symmetry 3) - E(HOMO) : -0.56169434 au (symmetry 1) ------------------------------------------ gap : 0.66790404 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.384 0.076 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.755137422457 @ Nuclear repulsion: 20.869565217391 @ Electronic energy: -133.624702639849 @ Final gradient norm: 0.000000324099 Date and time (Linux) : Wed Oct 9 14:42:14 2019 Host name : nazare065.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0012 0.9974 -0.0245 -0.0099 0.0126 0.0743 -0.0038 2 C :s 0.0041 -0.0088 0.3499 0.6132 0.6145 0.1591 0.3834 3 C :s -0.0006 0.0041 0.0000 0.0186 -0.0062 -0.4199 0.8042 4 C :s 0.0003 -0.0018 -0.0917 -0.1481 0.1955 3.5615 -2.6680 5 C :pz 0.0003 0.0081 0.2998 0.1449 -0.7140 0.1264 -0.1174 6 C :pz 0.0030 -0.0061 -0.0549 -0.0150 0.0724 0.3171 -0.3179 7 C :pz 0.0011 -0.0026 -0.0903 -0.0783 0.1401 1.7286 1.2914 8 C :dxx -0.0002 0.0005 -0.0052 -0.0004 0.0049 -0.0441 0.1057 9 C :dyy -0.0002 0.0005 -0.0052 -0.0004 0.0049 -0.0441 0.1057 10 C :dzz 0.0003 0.0015 0.0151 0.0101 -0.0126 -0.0523 0.0717 11 C :dxx -0.0002 0.0017 -0.0088 0.0053 0.0022 -0.3581 0.5895 12 C :dyy -0.0002 0.0017 -0.0088 0.0053 0.0022 -0.3581 0.5895 13 C :dzz 0.0008 0.0017 0.0123 0.0152 -0.0118 -0.1309 0.6854 14 C :fxxz -0.0002 0.0002 -0.0008 -0.0015 -0.0010 -0.0049 0.0250 15 C :fyyz -0.0002 0.0002 -0.0008 -0.0015 -0.0010 -0.0049 0.0250 16 C :fzzz 0.0000 0.0004 0.0042 0.0013 -0.0024 0.0189 0.0258 17 O :s 0.9950 -0.0001 -0.0121 -0.0043 0.0012 0.0117 0.0062 18 O :s -0.0173 0.0011 0.8145 -0.4677 -0.0150 -0.2473 -0.0716 19 O :s 0.0062 -0.0002 -0.0022 -0.0074 0.0023 0.1840 0.0627 20 O :s -0.0038 0.0007 -0.0895 -0.1106 0.0102 -3.0658 -1.1852 21 O :pz -0.0048 -0.0021 -0.2060 -0.6813 0.4595 0.0058 0.1356 22 O :pz 0.0057 0.0027 0.0295 0.0486 -0.0329 0.1224 -0.0421 23 O :pz 0.0031 0.0005 0.0546 0.0628 -0.0031 0.7816 0.4164 24 O :dxx 0.0012 -0.0000 -0.0011 -0.0033 0.0018 0.0164 0.0051 25 O :dyy 0.0012 -0.0000 -0.0011 -0.0033 0.0018 0.0164 0.0051 26 O :dzz 0.0014 0.0000 0.0060 0.0053 -0.0041 0.0171 0.0057 27 O :dxx 0.0027 -0.0001 -0.0028 -0.0077 0.0054 0.1726 0.0460 28 O :dyy 0.0027 -0.0001 -0.0028 -0.0077 0.0054 0.1726 0.0460 29 O :dzz 0.0019 -0.0008 0.0083 0.0082 -0.0073 0.0701 0.0741 Orbital 8 9 10 11 12 13 14 1 C :s -0.2053 -0.0673 -0.0000 -0.1321 0.5200 0.0268 0.0000 2 C :s -0.8763 0.0780 -0.0000 -0.4558 2.9306 0.0336 0.0000 3 C :s -0.4501 0.1362 0.0000 -0.3472 -1.5318 -0.3533 -0.0000 4 C :s 1.1338 -1.1058 -0.0000 -2.7593 2.4262 -0.0866 0.0000 5 C :pz -0.0511 0.6314 -0.0000 0.0413 0.0360 -1.5171 0.0000 6 C :pz -1.3716 0.2433 0.0000 -0.9826 -0.6342 0.4494 -0.0000 7 C :pz 0.3716 -1.2450 -0.0000 -2.0595 -0.0741 -0.5742 0.0000 8 C :dxx -0.0392 0.0277 -0.0148 -0.0325 -0.1948 -0.0630 0.0084 9 C :dyy -0.0392 0.0277 0.0148 -0.0325 -0.1948 -0.0630 -0.0084 10 C :dzz -0.0643 -0.0191 0.0000 -0.0481 -0.2302 -0.0128 -0.0000 11 C :dxx -0.2855 0.3012 0.4946 -0.1506 -1.3629 0.0797 -0.1794 12 C :dyy -0.2855 0.3012 -0.4946 -0.1506 -1.3629 0.0797 0.1794 13 C :dzz -0.5300 -0.4834 0.0000 -0.4738 -1.3510 -1.4124 -0.0000 14 C :fxxz 0.0606 -0.0157 0.0081 0.0382 0.0181 -0.0693 0.0638 15 C :fyyz 0.0606 -0.0157 -0.0081 0.0382 0.0181 -0.0693 -0.0638 16 C :fzzz 0.0561 -0.0769 -0.0000 0.0009 -0.0057 -0.1192 0.0000 17 O :s -0.0323 0.0127 -0.0000 -0.1966 0.0160 0.1478 0.0000 18 O :s 0.1549 -0.1864 -0.0000 -1.0453 0.0161 0.6879 0.0000 19 O :s 0.3422 0.0435 -0.0000 -1.1598 0.0216 0.2273 0.0000 20 O :s -0.2518 1.2022 0.0000 9.8840 0.8568 1.3386 -0.0000 21 O :pz 0.1096 0.6961 -0.0000 -0.0204 0.2565 -0.3086 0.0000 22 O :pz 0.5436 -0.2357 0.0000 0.1470 -0.1454 -1.3701 -0.0000 23 O :pz -2.0113 -0.4942 0.0000 -2.3777 -0.9659 0.1342 -0.0000 24 O :dxx 0.0460 0.0002 0.0034 -0.0918 -0.0014 0.0128 -0.0058 25 O :dyy 0.0460 0.0002 -0.0034 -0.0918 -0.0014 0.0128 0.0058 26 O :dzz 0.0146 0.0107 0.0000 -0.1107 -0.0004 0.0109 -0.0000 27 O :dxx 0.2348 0.0018 0.0417 -0.9126 -0.0209 0.2114 0.4956 28 O :dyy 0.2348 0.0018 -0.0417 -0.9126 -0.0209 0.2114 -0.4956 29 O :dzz 0.3009 0.1700 -0.0000 -0.9166 0.1357 0.2145 0.0000 30 O :fxxz -0.0381 0.0061 0.0004 -0.0108 0.0140 0.0563 -0.0025 31 O :fyyz -0.0381 0.0061 -0.0004 -0.0108 0.0140 0.0563 0.0025 32 O :fzzz -0.0456 -0.0009 0.0000 -0.0148 0.0001 0.0614 -0.0000 Orbital 15 1 C :s -0.3739 2 C :s -1.6389 3 C :s -0.8801 4 C :s 0.0567 5 C :pz 1.5370 6 C :pz -4.7973 7 C :pz -1.1360 8 C :dxx -0.1416 9 C :dyy -0.1416 10 C :dzz -0.1297 11 C :dxx -0.2589 12 C :dyy -0.2589 13 C :dzz -1.3120 14 C :fxxz 0.1571 15 C :fyyz 0.1571 16 C :fzzz 0.0535 17 O :s -0.2082 18 O :s -1.0212 19 O :s 0.2303 20 O :s 4.9154 21 O :pz -0.8783 22 O :pz 0.2969 23 O :pz -2.3261 24 O :dxx 0.0362 25 O :dyy 0.0362 26 O :dzz 0.0255 27 O :dxx -0.1144 28 O :dyy -0.1144 29 O :dzz 1.0067 30 O :fxxz -0.0524 31 O :fyyz -0.0524 32 O :fzzz -0.1055 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4207 -0.7366 0.2434 0.2804 -0.0915 4.4998 0.9886 2 C :px 0.0276 0.1677 1.6478 -0.2177 0.1183 -6.7719 -2.2983 3 C :px 0.0498 -0.5089 -1.4116 -0.8508 -0.4274 -0.4929 -0.4011 4 C :dxz -0.0247 0.0127 0.0124 0.0036 0.0196 0.0073 0.1726 5 C :dxz -0.0431 0.0050 -0.0071 -0.2945 -1.3213 0.0963 -1.0006 6 C :fxxx -0.0002 -0.0147 -0.1103 0.0187 -0.0097 0.4680 0.1176 7 C :fxyy -0.0002 -0.0147 -0.1103 0.0187 -0.0097 0.4680 0.1176 8 C :fxzz -0.0083 -0.0113 -0.1148 -0.0163 -0.0486 0.5148 0.1603 9 O :px -0.7996 0.5269 -0.0473 -0.2594 0.1382 0.1186 0.0784 10 O :px 0.0038 -0.1020 0.0469 -1.3535 0.4531 0.0294 -0.1152 11 O :px -0.0029 0.2908 0.0074 1.9038 0.5808 -0.2064 0.8967 12 O :dxz 0.0092 0.0061 -0.0087 0.0181 0.0295 0.0002 0.0006 13 O :dxz 0.0291 0.0062 -0.0385 -0.0498 -0.0469 0.2285 -1.2513 14 O :fxxx -0.0001 0.0082 -0.0051 0.0924 -0.0307 0.0013 0.0121 15 O :fxyy -0.0001 0.0082 -0.0051 0.0924 -0.0307 0.0013 0.0121 16 O :fxzz -0.0045 0.0077 0.0013 0.0998 -0.0155 0.0010 0.0240 Orbital 8 9 10 11 1 C :px 0.0000 -0.1466 -0.1512 -0.7818 2 C :px -0.0000 0.5684 0.4214 5.9177 3 C :px 0.0000 0.1170 0.3897 -0.5082 4 C :dxz 0.0000 0.7950 -0.7236 -0.1189 5 C :dxz 0.0000 -0.3674 0.8524 -0.1739 6 C :fxxx -0.2035 -0.0957 -0.1405 -0.8554 7 C :fxyy 0.6106 -0.0957 -0.1405 -0.8554 8 C :fxzz 0.0000 0.0369 0.4918 -1.0679 9 O :px -0.0000 -2.6804 -1.8589 -0.3048 10 O :px -0.0000 4.1086 2.6108 0.7305 11 O :px -0.0000 0.2675 -0.3440 0.1396 12 O :dxz 0.0000 -0.0285 -0.0114 0.0511 13 O :dxz -0.0000 0.3260 0.3890 -0.3528 14 O :fxxx -0.0078 -0.2998 -0.1778 -0.0456 15 O :fxyy 0.0233 -0.2998 -0.1778 -0.0456 16 O :fxzz -0.0000 -0.2430 -0.3018 -0.0768 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4207 -0.7366 0.2434 0.2804 -0.0915 4.4998 0.9886 2 C :py 0.0276 0.1677 1.6478 -0.2177 0.1183 -6.7719 -2.2983 3 C :py 0.0498 -0.5089 -1.4116 -0.8508 -0.4274 -0.4929 -0.4011 4 C :dyz -0.0247 0.0127 0.0124 0.0036 0.0196 0.0073 0.1726 5 C :dyz -0.0431 0.0050 -0.0071 -0.2945 -1.3213 0.0963 -1.0006 6 C :fxxy -0.0002 -0.0147 -0.1103 0.0187 -0.0097 0.4680 0.1176 7 C :fyyy -0.0002 -0.0147 -0.1103 0.0187 -0.0097 0.4680 0.1176 8 C :fyzz -0.0083 -0.0113 -0.1148 -0.0163 -0.0486 0.5148 0.1603 9 O :py -0.7996 0.5269 -0.0473 -0.2594 0.1382 0.1186 0.0784 10 O :py 0.0038 -0.1020 0.0469 -1.3535 0.4531 0.0294 -0.1152 11 O :py -0.0029 0.2908 0.0074 1.9038 0.5808 -0.2064 0.8967 12 O :dyz 0.0092 0.0061 -0.0087 0.0181 0.0295 0.0002 0.0006 13 O :dyz 0.0291 0.0062 -0.0385 -0.0498 -0.0469 0.2285 -1.2513 14 O :fxxy -0.0001 0.0082 -0.0051 0.0924 -0.0307 0.0013 0.0121 15 O :fyyy -0.0001 0.0082 -0.0051 0.0924 -0.0307 0.0013 0.0121 16 O :fyzz -0.0045 0.0077 0.0013 0.0998 -0.0155 0.0010 0.0240 Orbital 8 9 10 11 1 C :py 0.0000 -0.1466 -0.1512 -0.7818 2 C :py -0.0000 0.5684 0.4214 5.9177 3 C :py 0.0000 0.1170 0.3897 -0.5082 4 C :dyz -0.0000 0.7950 -0.7236 -0.1189 5 C :dyz 0.0000 -0.3674 0.8524 -0.1739 6 C :fxxy 0.6106 -0.0957 -0.1405 -0.8554 7 C :fyyy -0.2035 -0.0957 -0.1405 -0.8554 8 C :fyzz 0.0000 0.0369 0.4918 -1.0679 9 O :py -0.0000 -2.6804 -1.8589 -0.3048 10 O :py 0.0000 4.1086 2.6108 0.7305 11 O :py -0.0000 0.2675 -0.3440 0.1396 12 O :dyz 0.0000 -0.0285 -0.0114 0.0511 13 O :dyz -0.0000 0.3260 0.3890 -0.3528 14 O :fxxy 0.0233 -0.2998 -0.1778 -0.0456 15 O :fyyy -0.0078 -0.2998 -0.1778 -0.0456 16 O :fyzz -0.0000 -0.2430 -0.3018 -0.0768 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0297 0.0167 0.3952 1.1098 0.0985 0.0044 2 C :dxy 0.9892 -0.3588 -0.1088 -0.6154 0.0741 -0.1301 3 C :fxyz 0.0161 0.1277 0.9427 -0.3732 0.3529 -0.1503 4 O :dxy 0.0069 -0.0116 0.0059 0.0062 -0.1820 -1.1600 5 O :dxy 0.0834 0.9912 -0.4015 0.1874 -0.0445 0.6636 6 O :fxyz 0.0009 -0.0050 -0.0931 -0.0178 1.0223 -0.1964 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 14:42:14 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -113.1550018458652289 Iter. 1: Coupled cluster CC2 energy : -113.1539900266131156 Iter. 2: Coupled cluster CC2 energy : -113.1637124027922141 Iter. 3: Coupled cluster CC2 energy : -113.1679270535000938 Iter. 4: Coupled cluster CC2 energy : -113.1676341854338403 Iter. 5: Coupled cluster CC2 energy : -113.1675670170335195 Iter. 6: Coupled cluster CC2 energy : -113.1675880693838252 Iter. 7: Coupled cluster CC2 energy : -113.1675881410490661 Iter. 8: Coupled cluster CC2 energy : -113.1675870162206081 Iter. 9: Coupled cluster CC2 energy : -113.1675870121428602 CC2 energy converged to within 0.10D-07 is -113.167587012143 Final 2-norm of the CC vector function: 4.00777188D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7551374225 Total MP2 energy: -113.1550018459 Total CC2 energy: -113.1675870121 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3376503016 9.1879320851 2 0.4444541542 12.0942127527 3 0.5299862478 14.4216594145 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.829936710554932 @@ 1 2 -112.723132857979252 @@ 1 3 -112.637600764356932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9540 % Double Excitation Contribution : 4.0460 % ||T1||/||T2|| : 4.8699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.674283 | | 3 3 | 1 1 | 151 | | 0.674283 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.078196 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.078196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195912 Printed all double excitations greater than 0.040229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3761 % Double Excitation Contribution : 6.6239 % ||T1||/||T2|| : 3.7546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.341272 | | 2 2 | 1 1 | 136 | | 0.606775 | | 3 3 | 1 1 | 151 | | 0.606775 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083597 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.137825 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.083597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.193263 Printed all double excitations greater than 0.051474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2265 % Double Excitation Contribution : 4.7735 % ||T1||/||T2|| : 4.4664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.878510 | | 1 1 | 2 5 | 110 | | 0.237293 | | 2 2 | 1 1 | 136 | | -0.222341 | | 3 3 | 1 1 | 151 | | -0.222341 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.044151 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.067386 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.067386 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.054612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195168 Printed all double excitations greater than 0.043697 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2691408460 7.3236949680 2 0.2994482885 8.1484024281 3 0.4821247065 13.1192806263 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.898446166110162 @@ 1 2 -112.868138723690194 @@ 1 3 -112.685462305621158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9318 % Double Excitation Contribution (+/-): 0.5633 % / 0.5048 % ||T1||/||T2|| : 9.6238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.677039 | | 3 3 | 1 1 | 151 | | 0.677039 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.052320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7719 % Double Excitation Contribution (+/-): 0.2548 % / 0.9734 % ||T1||/||T2|| : 8.9680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.680142 | | 3 3 | 1 1 | 151 | | -0.680142 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.061399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6254 % Double Excitation Contribution (+/-): 0.4313 % / 0.9432 % ||T1||/||T2|| : 8.4706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.965357 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.026132 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.033708 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.026132 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.033708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023448 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2915485339 7.9334391721 2 0.4881734942 13.2838765123 3 0.5712768245 15.5452331628 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.876038478233752 @@ 2 2 -112.679413517923265 @@ 2 3 -112.596310187602853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6514 % Double Excitation Contribution : 4.3486 % ||T1||/||T2|| : 4.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.937344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.092105 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.075945 | | 1 1 2 1 | 10 16 1 3 | 85 70 | 7537 | -0.049580 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.042035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.195603 Printed all double excitations greater than 0.041707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7871 % Double Excitation Contribution : 8.2129 % ||T1||/||T2|| : 3.3430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.913048 | | 2 1 | 1 5 | 61 | | 0.196565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.082831 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.074547 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.103949 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.132116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.191611 Printed all double excitations greater than 0.057316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9529 % Double Excitation Contribution : 5.0471 % ||T1||/||T2|| : 4.3374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.957705 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.111322 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.062863 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.090820 | | 4 1 3 1 | 6 8 1 5 | 108 116 | 12528 | 0.051484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044932 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2164553183 5.8900488308 2 0.4202624448 11.4359228554 3 0.5516592306 15.0114112781 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.951131693833631 @@ 2 2 -112.747324567310272 @@ 2 3 -112.615927781496367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1696 % Double Excitation Contribution (+/-): 0.2332 % / 0.5971 % ||T1||/||T2|| : 10.9283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.959950 | | 2 1 | 2 5 | 62 | | -0.239177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.021097 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.021056 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.027992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8424 % Double Excitation Contribution (+/-): 0.6161 % / 1.5415 % ||T1||/||T2|| : 6.7342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.952887 | | 2 1 | 2 4 | 47 | | -0.232269 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042837 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.039668 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.044713 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.030801 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.042313 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.031407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4858 % Double Excitation Contribution (+/-): 0.4383 % / 1.0759 % ||T1||/||T2|| : 8.0649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.969119 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.049719 | | 1 1 2 1 | 18 8 1 5 | 93 116 | (-) 12513 | -0.026795 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.038138 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.044426 | | 4 1 3 1 | 6 8 1 5 | 108 116 | (-) 12528 | -0.025366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024610 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2915485339 7.9334391721 2 0.4881734942 13.2838765123 3 0.5712768245 15.5452331628 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.876038478233752 @@ 3 2 -112.679413517923265 @@ 3 3 -112.596310187602853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6514 % Double Excitation Contribution : 4.3486 % ||T1||/||T2|| : 4.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.937344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.075945 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.092105 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.042035 | | 1 1 3 1 | 4 16 1 3 | 85 70 | 7537 | -0.049580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.195603 Printed all double excitations greater than 0.041707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7871 % Double Excitation Contribution : 8.2129 % ||T1||/||T2|| : 3.3430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.913048 | | 3 1 | 1 5 | 61 | | 0.196565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.074547 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.082831 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.132116 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.103949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.191611 Printed all double excitations greater than 0.057316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9529 % Double Excitation Contribution : 5.0471 % ||T1||/||T2|| : 4.3374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.957705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.090820 | | 3 1 1 1 | 3 18 1 5 | 3 126 | 13503 | 0.051484 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.111322 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.062863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044932 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2164553183 5.8900488308 2 0.4202624448 11.4359228554 3 0.5516592306 15.0114112781 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.951131693833631 @@ 3 2 -112.747324567310272 @@ 3 3 -112.615927781496367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1696 % Double Excitation Contribution (+/-): 0.2332 % / 0.5971 % ||T1||/||T2|| : 10.9283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.959950 | | 3 1 | 2 5 | 62 | | -0.239177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.027992 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.021097 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.021056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8424 % Double Excitation Contribution (+/-): 0.6161 % / 1.5415 % ||T1||/||T2|| : 6.7342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.952887 | | 3 1 | 2 4 | 47 | | -0.232269 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.044713 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042837 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.031407 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.042313 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.030801 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.039668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4858 % Double Excitation Contribution (+/-): 0.4383 % / 1.0759 % ||T1||/||T2|| : 8.0649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.969119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.044426 | | 3 1 1 1 | 3 18 1 5 | 3 126 | (-) 13503 | -0.025366 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.049719 | | 3 1 1 1 | 3 18 2 5 | 18 126 | (-) 13518 | -0.026795 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.038138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024610 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3258678376 8.8673149319 2 0.3376498705 9.1879203542 3 0.6892328725 18.7549805042 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.841719174496589 @@ 4 2 -112.829937141657950 @@ 4 3 -112.478354139625651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4326 % Double Excitation Contribution : 4.5674 % ||T1||/||T2|| : 4.5710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.671169 | | 3 2 | 1 1 | 31 | | -0.671159 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.069583 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.069585 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.069584 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.069583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195379 Printed all double excitations greater than 0.042743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6287 % Double Excitation Contribution : 5.3713 % ||T1||/||T2|| : 4.1973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.669606 | | 3 2 | 1 1 | 31 | | 0.669615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.074449 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.074448 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.080855 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.080856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.194555 Printed all double excitations greater than 0.046352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0879 % Double Excitation Contribution : 6.9121 % ||T1||/||T2|| : 3.6698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.663529 | | 3 2 | 2 1 | 32 | | 0.663594 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.095377 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.095386 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.091390 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.091382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.192964 Printed all double excitations greater than 0.052582 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2994468663 8.1483637290 2 0.3244050552 8.8275105960 3 0.6873257819 18.7030859284 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.868140145854554 @@ 4 2 -112.843181956969190 @@ 4 3 -112.480261230254087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7718 % Double Excitation Contribution (+/-): 0.2548 % / 0.9734 % ||T1||/||T2|| : 8.9676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.680140 | | 3 2 | 1 1 | 31 | | 0.680145 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.029092 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.029089 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.032309 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.032312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4812 % Double Excitation Contribution (+/-): 0.2874 % / 1.2314 % ||T1||/||T2|| : 8.0525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.681931 | | 3 2 | 1 1 | 31 | | -0.681918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.032033 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.032029 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.038530 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.038535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8641 % Double Excitation Contribution (+/-): 0.5341 % / 1.6018 % ||T1||/||T2|| : 6.7690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.679890 | | 3 2 | 2 1 | 32 | | 0.679920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.031746 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.046350 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.046352 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.044274 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.031744 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.044272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029229 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.1675870121428602 Iter. 1: Coupled cluster CCSD energy : -113.1395212036606210 Iter. 2: Coupled cluster CCSD energy : -113.1504959053337984 Iter. 3: Coupled cluster CCSD energy : -113.1537960896869777 Iter. 4: Coupled cluster CCSD energy : -113.1539705900443238 Iter. 5: Coupled cluster CCSD energy : -113.1539954779994588 Iter. 6: Coupled cluster CCSD energy : -113.1539490379547743 Iter. 7: Coupled cluster CCSD energy : -113.1539335090218543 Iter. 8: Coupled cluster CCSD energy : -113.1539309089525602 Iter. 9: Coupled cluster CCSD energy : -113.1539295642908911 Iter. 10: Coupled cluster CCSD energy : -113.1539296627839377 Iter. 11: Coupled cluster CCSD energy : -113.1539294362600572 Iter. 12: Coupled cluster CCSD energy : -113.1539294253565942 Iter. 13: Coupled cluster CCSD energy : -113.1539294222356915 CCSD energy converged to within 0.10D-07 is -113.153929422236 Final 2-norm of the CC vector function: 1.60024230D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7551374225 Total RSTAR energy: -113.1675870121 Total CCSD energy: -113.1539294222 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3157467046 8.5919048924 2 0.4604634557 12.5298480065 3 0.5364186652 14.5966943964 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.838182717618778 @@ 1 2 -112.693465966579751 @@ 1 3 -112.617510757027901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8263 % Double Excitation Contribution : 6.1737 % ||T1||/||T2|| : 3.8984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.665305 | | 3 3 | 1 1 | 151 | | 0.665305 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.100328 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.054946 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.100328 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.054946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.193728 Printed all double excitations greater than 0.049694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9624 % Double Excitation Contribution : 7.0376 % ||T1||/||T2|| : 3.6345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.402896 | | 2 2 | 1 1 | 136 | | 0.584389 | | 3 3 | 1 1 | 151 | | 0.584389 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.088831 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.094939 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.088831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.192834 Printed all double excitations greater than 0.053057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2509 % Double Excitation Contribution : 6.7491 % ||T1||/||T2|| : 3.7171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.824155 | | 1 1 | 2 5 | 110 | | 0.266194 | | 2 2 | 1 1 | 136 | | -0.276235 | | 3 3 | 1 1 | 151 | | -0.276235 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.057999 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.054785 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.052954 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.057999 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.054785 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.052954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.193133 Printed all double excitations greater than 0.051958 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2516541640 6.8478581438 2 0.2836687127 7.7190183296 3 0.4848002785 13.1920866421 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.902275258267835 @@ 1 2 -112.870260709537348 @@ 1 3 -112.669129143783508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8756 % Double Excitation Contribution (+/-): 0.5180 % / 0.6064 % ||T1||/||T2|| : 9.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.676184 | | 3 3 | 1 1 | 151 | | 0.676184 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.049848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6161 % Double Excitation Contribution (+/-): 0.1819 % / 1.2020 % ||T1||/||T2|| : 8.4415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.678863 | | 3 3 | 1 1 | 151 | | -0.678863 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.067681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2504 % Double Excitation Contribution (+/-): 0.2992 % / 1.4503 % ||T1||/||T2|| : 7.4938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.963616 | | 1 1 | 4 5 | 112 | | 0.200536 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.031552 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.033460 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.029636 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.031552 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.033460 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.029636 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.027796 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.027796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026454 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2893254245 7.8729452874 2 0.4806600617 13.0794256131 3 0.5652069323 15.3800629928 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.864603997751018 @@ 2 2 -112.673269360541383 @@ 2 3 -112.588722489942413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6726 % Double Excitation Contribution : 5.3274 % ||T1||/||T2|| : 4.2155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.098109 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.065833 | | 1 1 2 1 | 10 16 1 3 | 85 70 | 7537 | -0.047662 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.056279 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.052591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.194600 Printed all double excitations greater than 0.046163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2635 % Double Excitation Contribution : 16.7365 % ||T1||/||T2|| : 2.2305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.874840 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.137882 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.272460 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.140550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.182498 Printed all double excitations greater than 0.081821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8282 % Double Excitation Contribution : 6.1718 % ||T1||/||T2|| : 3.8991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.954687 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.122511 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.070261 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.075105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.193730 Printed all double excitations greater than 0.049686 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2124967175 5.7823298220 2 0.4204310397 11.4405105561 3 0.5435830194 14.7916463919 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.941432704782343 @@ 2 2 -112.733498382497785 @@ 2 3 -112.610346402798953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9492 % Double Excitation Contribution (+/-): 0.1828 % / 0.8680 % ||T1||/||T2|| : 9.7037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.956783 | | 2 1 | 2 5 | 62 | | -0.246110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029573 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.026556 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.027251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6433 % Double Excitation Contribution (+/-): 0.3686 % / 1.9881 % ||T1||/||T2|| : 6.4368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.949481 | | 2 1 | 2 4 | 47 | | -0.231100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042197 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.032907 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.064903 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.045734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2732 % Double Excitation Contribution (+/-): 0.2841 % / 1.4426 % ||T1||/||T2|| : 7.5440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.969919 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.030853 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.056471 | | 1 1 2 1 | 18 8 1 5 | 93 116 | (-) 12513 | -0.029470 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.038923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026281 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2893254245 7.8729452874 2 0.4806600617 13.0794256131 3 0.5652069323 15.3800629928 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.864603997751033 @@ 3 2 -112.673269360541397 @@ 3 3 -112.588722489942413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6726 % Double Excitation Contribution : 5.3274 % ||T1||/||T2|| : 4.2155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.065833 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.098109 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.052591 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.056279 | | 1 1 3 1 | 4 16 1 3 | 85 70 | 7537 | -0.047662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.194600 Printed all double excitations greater than 0.046163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2635 % Double Excitation Contribution : 16.7365 % ||T1||/||T2|| : 2.2305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.874840 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.272460 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.137882 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.140550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.182498 Printed all double excitations greater than 0.081821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8282 % Double Excitation Contribution : 6.1718 % ||T1||/||T2|| : 3.8991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.954687 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.075105 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.122511 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.070261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.193730 Printed all double excitations greater than 0.049686 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2124967175 5.7823298220 2 0.4204310397 11.4405105561 3 0.5435830194 14.7916463919 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.941432704782343 @@ 3 2 -112.733498382497800 @@ 3 3 -112.610346402798953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9492 % Double Excitation Contribution (+/-): 0.1828 % / 0.8680 % ||T1||/||T2|| : 9.7037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.956783 | | 3 1 | 2 5 | 62 | | -0.246110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029573 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.026556 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.027251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6433 % Double Excitation Contribution (+/-): 0.3686 % / 1.9881 % ||T1||/||T2|| : 6.4368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.949481 | | 3 1 | 2 4 | 47 | | -0.231100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.032907 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042197 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.064903 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.045734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2732 % Double Excitation Contribution (+/-): 0.2841 % / 1.4426 % ||T1||/||T2|| : 7.5440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.969919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.030853 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.038923 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.056471 | | 3 1 1 1 | 3 18 2 5 | 18 126 | (-) 13518 | -0.029470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026281 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3106776943 8.4539701038 2 0.3157458983 8.5918829512 3 0.6776679162 18.4402820354 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.843251727980928 @@ 4 2 -112.838183523942462 @@ 4 3 -112.476261506001350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1064 % Double Excitation Contribution : 5.8936 % ||T1||/||T2|| : 3.9959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665522 | | 3 2 | 1 1 | 31 | | -0.665513 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.082923 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.082924 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.082924 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.082923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.194017 Printed all double excitations greater than 0.048554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6268 % Double Excitation Contribution : 8.3732 % ||T1||/||T2|| : 3.3080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.657465 | | 3 2 | 1 1 | 31 | | 0.657465 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.071627 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.093683 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.093683 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.104620 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.104620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.191444 Printed all double excitations greater than 0.057873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3249 % Double Excitation Contribution : 95.6751 % ||T1||/||T2|| : 0.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.056257 | | 2 3 | 2 1 | 47 | | 0.054135 | | 3 2 | 1 1 | 31 | | 0.056239 | | 3 2 | 2 1 | 32 | | 0.054057 | | 4 1 | 1 5 | 25 | | 0.168819 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.874624 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.214548 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.214543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.041593 Printed all double excitations greater than 0.195627 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2836698534 7.7190493688 2 0.3040402338 8.2733556174 3 0.6378682546 17.3572781515 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.870259568865961 @@ 4 2 -112.849889188429813 @@ 4 3 -112.516061167627967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6161 % Double Excitation Contribution (+/-): 0.1819 % / 1.2020 % ||T1||/||T2|| : 8.4416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.678861 | | 3 2 | 1 1 | 31 | | 0.678861 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.029417 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.029417 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.038263 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9276 % Double Excitation Contribution (+/-): 0.1950 % / 1.8773 % ||T1||/||T2|| : 6.8741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.679010 | | 3 2 | 1 1 | 31 | | -0.679010 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.037081 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.034467 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.034467 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.049268 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.049268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5781 % Double Excitation Contribution (+/-): 6.9519 % / 91.4700 % ||T1||/||T2|| : 0.1266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.085953 | | 3 2 | 1 1 | 31 | | -0.085953 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.233214 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.841564 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.222323 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.222323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.025124 Printed all double excitations greater than 0.198416 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.1539294222356915 Iter. 1: Coupled cluster CC3 energy : -113.1784507736612966 Iter. 2: Coupled cluster CC3 energy : -113.1761995308534239 Iter. 3: Coupled cluster CC3 energy : -113.1769855318728872 Iter. 4: Coupled cluster CC3 energy : -113.1772977384695054 Iter. 5: Coupled cluster CC3 energy : -113.1772816162990267 Iter. 6: Coupled cluster CC3 energy : -113.1772915353334668 Iter. 7: Coupled cluster CC3 energy : -113.1772942374624762 Iter. 8: Coupled cluster CC3 energy : -113.1772940334853104 Iter. 9: Coupled cluster CC3 energy : -113.1772940237119940 CC3 energy converged to within 0.10D-07 is -113.177294023712 Final 2-norm of the CC vector function: 1.99923597D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7551374225 Total RSTAR energy: -113.1539294222 Total CC3 energy: -113.1772940237 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.536419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3165461472 8.6136588308 2 0.4537244788 12.3464711180 3 0.5247111126 14.2781156849 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.860747876544139 @@ 1 2 -112.723569544913616 @@ 1 3 -112.652582911086810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0958 % Double Excitation Contribution : 7.9042 % ||T1||/||T2|| : 3.4134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.659547 | | 3 3 | 1 1 | 151 | | 0.659547 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.118174 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.067069 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.118174 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.067069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191933 Printed all double excitations greater than 0.056229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4281 % Double Excitation Contribution : 10.5719 % ||T1||/||T2|| : 2.9085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.435838 | | 2 2 | 1 1 | 136 | | 0.558404 | | 3 3 | 1 1 | 151 | | 0.558404 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.113609 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.129942 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.113609 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.073045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.189133 Printed all double excitations greater than 0.065029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7172 % Double Excitation Contribution : 9.2828 % ||T1||/||T2|| : 3.1261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.816549 | | 1 1 | 2 5 | 110 | | 0.281908 | | 2 2 | 1 1 | 136 | | -0.260365 | | 3 3 | 1 1 | 151 | | -0.260365 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.067432 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.066337 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.063155 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.067432 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.066337 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.063155 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.064258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190491 Printed all double excitations greater than 0.060935 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= 0.524711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316582 8.614641 2 0.453720 12.346360 3 0.524773 14.279801 Converged root to diff. -0.000062 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.652520977077714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1074 % Double Excitation Contribution : 7.8926 % ||T1||/||T2|| : 3.4162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.659589 | | 3 3 | 1 1 | 151 | | 0.659589 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.118047 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.066985 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.118047 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.066985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191945 Printed all double excitations greater than 0.056188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4579 % Double Excitation Contribution : 10.5421 % ||T1||/||T2|| : 2.9130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.435149 | | 2 2 | 1 1 | 136 | | 0.558787 | | 3 3 | 1 1 | 151 | | 0.558787 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.113423 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.129558 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.113423 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.072998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.189164 Printed all double excitations greater than 0.064937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7367 % Double Excitation Contribution : 9.2633 % ||T1||/||T2|| : 3.1297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.816868 | | 1 1 | 2 5 | 110 | | 0.281839 | | 2 2 | 1 1 | 136 | | -0.260116 | | 3 3 | 1 1 | 151 | | -0.260116 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.067378 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.066302 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.063123 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.067378 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.066302 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.063123 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.063956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060871 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= 0.453720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316805 8.620702 2 0.453722 12.346404 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.723572009526123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1815 % Double Excitation Contribution : 7.8185 % ||T1||/||T2|| : 3.4337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.659856 | | 3 3 | 1 1 | 151 | | 0.659856 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.117209 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.066482 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.117209 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.066482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.192022 Printed all double excitations greater than 0.055923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6383 % Double Excitation Contribution : 10.3617 % ||T1||/||T2|| : 2.9413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.431159 | | 2 2 | 1 1 | 136 | | 0.561082 | | 3 3 | 1 1 | 151 | | 0.561082 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.112329 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.127454 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.112329 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.072565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.189355 Printed all double excitations greater than 0.064379 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317207 8.631651 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317207 8.631638 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 -112.860087160505188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3075 % Double Excitation Contribution : 7.6925 % ||T1||/||T2|| : 3.4641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.660308 | | 3 3 | 1 1 | 151 | | 0.660308 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.115789 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.065616 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.115789 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.065616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.192154 Printed all double excitations greater than 0.055471 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.484800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2579275753 7.0185663504 2 0.2879079167 7.8343729376 3 0.4735360281 12.8855707977 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.919366448392267 @@ 1 2 -112.889386107040167 @@ 1 3 -112.703757995619554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5149 % Double Excitation Contribution (+/-): 0.7830 % / 0.7021 % ||T1||/||T2|| : 8.1448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.675557 | | 3 3 | 1 1 | 151 | | 0.675557 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.065616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1363 % Double Excitation Contribution (+/-): 0.2068 % / 1.6569 % ||T1||/||T2|| : 7.2564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.677664 | | 3 3 | 1 1 | 151 | | -0.677664 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.085951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7298 % Double Excitation Contribution (+/-): 0.3648 % / 1.9054 % ||T1||/||T2|| : 6.5612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.962143 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.036252 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.039382 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.034972 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.036252 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.039382 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.034972 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.035550 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.035550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030134 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= 0.473536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257924 7.018472 2 0.287919 7.834670 3 0.473617 12.887787 Converged root to diff. -0.000081 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.703676560433735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5172 % Double Excitation Contribution (+/-): 0.7811 % / 0.7016 % ||T1||/||T2|| : 8.1512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.675562 | | 3 3 | 1 1 | 151 | | 0.675562 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.065516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1391 % Double Excitation Contribution (+/-): 0.2067 % / 1.6543 % ||T1||/||T2|| : 7.2620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.677672 | | 3 3 | 1 1 | 151 | | -0.677672 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.085848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7315 % Double Excitation Contribution (+/-): 0.3644 % / 1.9041 % ||T1||/||T2|| : 6.5637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.962154 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.036225 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.039375 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.034956 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.036225 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.039375 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.034956 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.035538 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.035538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197719 Printed all double excitations greater than 0.030123 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= 0.287919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257836 7.016084 2 0.288070 7.838774 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= 0.288070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257837 7.016094 2 0.288070 7.838781 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.889224109713169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5579 % Double Excitation Contribution (+/-): 0.7451 % / 0.6970 % ||T1||/||T2|| : 8.2670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.675686 | | 3 3 | 1 1 | 151 | | 0.675686 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.063365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1919 % Double Excitation Contribution (+/-): 0.2053 % / 1.6028 % ||T1||/||T2|| : 7.3694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.677851 | | 3 3 | 1 1 | 151 | | -0.677851 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.083653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026893 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257827 7.015834 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.919466843607353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5635 % Double Excitation Contribution (+/-): 0.7403 % / 0.6962 % ||T1||/||T2|| : 8.2833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.675702 | | 3 3 | 1 1 | 151 | | 0.675702 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.063084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023971 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.565207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2849249012 7.7532009569 2 0.4607352405 12.5372436485 3 0.5648333308 15.3698967799 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.892369122536181 @@ 2 2 -112.716558783205585 @@ 2 3 -112.612460692880177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9402 % Double Excitation Contribution : 7.0598 % ||T1||/||T2|| : 3.6283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.930855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.120384 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.084607 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061575 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.066692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.192811 Printed all double excitations greater than 0.053141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.2190 % Double Excitation Contribution : 31.7810 % ||T1||/||T2|| : 1.4651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.793514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.199724 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.385732 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.217065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.165190 Printed all double excitations greater than 0.112749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0670 % Double Excitation Contribution : 9.9330 % ||T1||/||T2|| : 3.0112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.937511 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.146626 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.074821 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.091450 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.089049 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.091584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.189807 Printed all double excitations greater than 0.063033 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= 0.564833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284927 7.753251 2 0.460740 12.537364 3 0.564834 15.369902 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.612460493734616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9402 % Double Excitation Contribution : 7.0598 % ||T1||/||T2|| : 3.6283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.930855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.120384 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.084607 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061574 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.066690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.192811 Printed all double excitations greater than 0.053141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.2190 % Double Excitation Contribution : 31.7810 % ||T1||/||T2|| : 1.4651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.793513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.199724 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.385733 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.217065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.165190 Printed all double excitations greater than 0.112749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0669 % Double Excitation Contribution : 9.9331 % ||T1||/||T2|| : 3.0112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.937511 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.146626 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.074821 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.091450 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.089049 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.091586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.189807 Printed all double excitations greater than 0.063034 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= 0.460740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285467 7.767954 2 0.461921 12.569500 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= 0.461921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285462 7.767811 2 0.461908 12.569165 Converged root to diff. 0.000012 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.715385698051492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0222 % Double Excitation Contribution : 6.9778 % ||T1||/||T2|| : 3.6512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.930986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.119214 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.083464 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061399 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.066422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.192896 Printed all double excitations greater than 0.052831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9601 % Double Excitation Contribution : 31.0399 % ||T1||/||T2|| : 1.4905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.797706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.196447 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.381407 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.214825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.166084 Printed all double excitations greater than 0.111427 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286284 7.790180 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286281 7.790094 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.891013327420268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1432 % Double Excitation Contribution : 6.8568 % ||T1||/||T2|| : 3.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.931192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.117507 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.081844 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061118 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.065969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.193021 Printed all double excitations greater than 0.052371 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.543583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2088305182 5.6825674657 2 0.4150132487 11.2930849634 3 0.5044969035 13.7280590729 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.968463505504687 @@ 2 2 -112.762280774981946 @@ 2 3 -112.672797120247296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5734 % Double Excitation Contribution (+/-): 0.2471 % / 1.1795 % ||T1||/||T2|| : 8.3124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.957248 | | 2 1 | 2 5 | 62 | | -0.235529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.036862 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.036466 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.037833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0422 % Double Excitation Contribution (+/-): 0.7964 % / 4.1615 % ||T1||/||T2|| : 4.3784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.934636 | | 2 1 | 2 4 | 47 | | -0.227887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.063507 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.051798 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.055675 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.107113 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.087010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194979 Printed all double excitations greater than 0.044532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0879 % Double Excitation Contribution (+/-): 13.6002 % / 71.3119 % ||T1||/||T2|| : 0.4215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.098195 | | 1 2 | 2 1 | 77 | | -0.084905 | | 1 2 | 5 1 | 80 | | -0.088272 | | 2 1 | 1 4 | 46 | | -0.269891 | | 2 1 | 1 5 | 61 | | -0.149105 | | 2 1 | 2 5 | 62 | | -0.092432 | | 4 3 | 1 1 | 103 | | -0.088272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.334171 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.460877 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.610996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9129 Printed all single excitations greater than 0.077686 Printed all double excitations greater than 0.184296 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= 0.504497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209056 5.688697 2 0.415184 11.297734 3 0.505507 13.755544 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= 0.505507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209051 5.688579 2 0.415190 11.297897 3 0.505483 13.754891 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.671811062296413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5791 % Double Excitation Contribution (+/-): 0.2461 % / 1.1749 % ||T1||/||T2|| : 8.3292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.957254 | | 2 1 | 2 5 | 62 | | -0.235692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.036739 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.036373 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.037683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1192 % Double Excitation Contribution (+/-): 0.7802 % / 4.1006 % ||T1||/||T2|| : 4.4146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.935137 | | 2 1 | 2 4 | 47 | | -0.227917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.062860 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.051151 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.054902 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.106164 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.086223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195058 Printed all double excitations greater than 0.044185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0281 % Double Excitation Contribution (+/-): 13.6049 % / 71.3670 % ||T1||/||T2|| : 0.4205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.101159 | | 1 2 | 2 1 | 77 | | -0.085764 | | 1 2 | 5 1 | 80 | | -0.088499 | | 2 1 | 1 4 | 46 | | -0.267035 | | 2 1 | 1 5 | 61 | | -0.148862 | | 2 1 | 2 5 | 62 | | -0.093463 | | 4 3 | 1 1 | 103 | | -0.088499 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.334191 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.460741 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.611231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9127 Printed all single excitations greater than 0.077532 Printed all double excitations greater than 0.184360 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= 0.415190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209541 5.701913 2 0.415557 11.307886 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= 0.415557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209540 5.701875 2 0.415559 11.307945 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.761734673087929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5916 % Double Excitation Contribution (+/-): 0.2441 % / 1.1643 % ||T1||/||T2|| : 8.3668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.957265 | | 2 1 | 2 5 | 62 | | -0.236071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.036462 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.036128 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.037339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2818 % Double Excitation Contribution (+/-): 0.7478 % / 3.9705 % ||T1||/||T2|| : 4.4938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.936204 | | 2 1 | 2 4 | 47 | | -0.227956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.061526 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.049832 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.053325 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.104068 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.084449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043443 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210526 5.728715 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210523 5.728632 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.966770668132227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6173 % Double Excitation Contribution (+/-): 0.2399 % / 1.1427 % ||T1||/||T2|| : 8.4453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.957283 | | 2 1 | 2 5 | 62 | | -0.236817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.035912 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.035637 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.036625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023518 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.565207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2849249012 7.7532009569 2 0.4607352405 12.5372436485 3 0.5648333308 15.3698967799 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.892369122536181 @@ 3 2 -112.716558783205599 @@ 3 3 -112.612460692880177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9402 % Double Excitation Contribution : 7.0598 % ||T1||/||T2|| : 3.6283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.930855 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.084607 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.120384 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.066692 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.192811 Printed all double excitations greater than 0.053141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.2190 % Double Excitation Contribution : 31.7810 % ||T1||/||T2|| : 1.4651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.793514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.385732 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.199724 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.217065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.165190 Printed all double excitations greater than 0.112749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0670 % Double Excitation Contribution : 9.9330 % ||T1||/||T2|| : 3.0112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.937511 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.091450 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.146626 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.074821 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.091584 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.089049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.189807 Printed all double excitations greater than 0.063033 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= 0.564833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284927 7.753251 2 0.460740 12.537364 3 0.564834 15.369902 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.612460493734616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9402 % Double Excitation Contribution : 7.0598 % ||T1||/||T2|| : 3.6283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.930855 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.084607 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.120384 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.066690 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.192811 Printed all double excitations greater than 0.053141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.2190 % Double Excitation Contribution : 31.7810 % ||T1||/||T2|| : 1.4651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.793513 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.385733 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.199724 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.217065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.165190 Printed all double excitations greater than 0.112749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0669 % Double Excitation Contribution : 9.9331 % ||T1||/||T2|| : 3.0112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.937511 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.091450 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.146626 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.074821 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.091586 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.089049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.189807 Printed all double excitations greater than 0.063034 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= 0.460740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285467 7.767954 2 0.461921 12.569500 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= 0.461921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285462 7.767811 2 0.461908 12.569165 Converged root to diff. 0.000012 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.715385698051492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0222 % Double Excitation Contribution : 6.9778 % ||T1||/||T2|| : 3.6512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.930986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.083464 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.119214 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.066422 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.192896 Printed all double excitations greater than 0.052831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9601 % Double Excitation Contribution : 31.0399 % ||T1||/||T2|| : 1.4905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.797706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.381407 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.196447 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.214825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.166084 Printed all double excitations greater than 0.111427 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286284 7.790180 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286281 7.790094 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.891013327420268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1432 % Double Excitation Contribution : 6.8568 % ||T1||/||T2|| : 3.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.931192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.081844 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.117507 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.065969 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.193021 Printed all double excitations greater than 0.052371 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.543583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2088305182 5.6825674657 2 0.4150132487 11.2930849634 3 0.5044969035 13.7280590729 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.968463505504687 @@ 3 2 -112.762280774981946 @@ 3 3 -112.672797120247296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5734 % Double Excitation Contribution (+/-): 0.2471 % / 1.1795 % ||T1||/||T2|| : 8.3124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.957248 | | 3 1 | 2 5 | 62 | | -0.235529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.036862 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.036466 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.037833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0422 % Double Excitation Contribution (+/-): 0.7964 % / 4.1615 % ||T1||/||T2|| : 4.3784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.934636 | | 3 1 | 2 4 | 47 | | -0.227887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.051798 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.063507 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.107113 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.055675 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.087010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194979 Printed all double excitations greater than 0.044532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0879 % Double Excitation Contribution (+/-): 13.6002 % / 71.3119 % ||T1||/||T2|| : 0.4215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.098195 | | 1 3 | 2 1 | 83 | | -0.084905 | | 1 3 | 5 1 | 86 | | 0.088272 | | 3 1 | 1 4 | 46 | | -0.269891 | | 3 1 | 1 5 | 61 | | -0.149105 | | 3 1 | 2 5 | 62 | | -0.092432 | | 4 2 | 1 1 | 76 | | -0.088272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.460877 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.334171 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.610996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9129 Printed all single excitations greater than 0.077686 Printed all double excitations greater than 0.184296 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= 0.504497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209056 5.688697 2 0.415184 11.297734 3 0.505507 13.755544 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= 0.505507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209051 5.688579 2 0.415190 11.297897 3 0.505483 13.754891 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.671811062296413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5791 % Double Excitation Contribution (+/-): 0.2461 % / 1.1749 % ||T1||/||T2|| : 8.3292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.957254 | | 3 1 | 2 5 | 62 | | -0.235692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.036739 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.036373 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.037683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1192 % Double Excitation Contribution (+/-): 0.7802 % / 4.1006 % ||T1||/||T2|| : 4.4146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.935137 | | 3 1 | 2 4 | 47 | | -0.227917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.051151 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.062860 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.106164 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.054902 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.086223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195058 Printed all double excitations greater than 0.044185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0281 % Double Excitation Contribution (+/-): 13.6049 % / 71.3670 % ||T1||/||T2|| : 0.4205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.101159 | | 1 3 | 2 1 | 83 | | -0.085764 | | 1 3 | 5 1 | 86 | | 0.088499 | | 3 1 | 1 4 | 46 | | -0.267035 | | 3 1 | 1 5 | 61 | | -0.148862 | | 3 1 | 2 5 | 62 | | -0.093463 | | 4 2 | 1 1 | 76 | | -0.088499 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.460741 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.334191 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.611231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9127 Printed all single excitations greater than 0.077532 Printed all double excitations greater than 0.184360 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= 0.415190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209541 5.701913 2 0.415557 11.307886 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= 0.415557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209540 5.701875 2 0.415559 11.307945 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.761734673087929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5916 % Double Excitation Contribution (+/-): 0.2441 % / 1.1643 % ||T1||/||T2|| : 8.3668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.957265 | | 3 1 | 2 5 | 62 | | -0.236071 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.036462 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.036128 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.037339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2818 % Double Excitation Contribution (+/-): 0.7478 % / 3.9705 % ||T1||/||T2|| : 4.4938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.936204 | | 3 1 | 2 4 | 47 | | -0.227956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.049832 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.061526 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.104068 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.053325 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.084449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043443 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210526 5.728715 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210523 5.728632 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.966770668132227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6173 % Double Excitation Contribution (+/-): 0.2399 % / 1.1427 % ||T1||/||T2|| : 8.4453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.957283 | | 3 1 | 2 5 | 62 | | -0.236817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.035912 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.035637 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.036625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023518 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.677668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3116131697 8.4794256866 2 0.3160703003 8.6007103789 3 0.5792136005 15.7612038239 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.865680853975505 @@ 4 2 -112.861223723407704 @@ 4 3 -112.598080423172988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7128 % Double Excitation Contribution : 8.2872 % ||T1||/||T2|| : 3.3267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.657268 | | 3 2 | 1 1 | 31 | | -0.657268 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.105277 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.105277 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.105277 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.105277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.191534 Printed all double excitations greater than 0.057575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8493 % Double Excitation Contribution : 11.1507 % ||T1||/||T2|| : 2.8228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.647819 | | 3 2 | 1 1 | 31 | | 0.647819 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.090728 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.111611 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.111611 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.124450 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.124450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.188520 Printed all double excitations greater than 0.066785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1017 % Double Excitation Contribution : 97.8983 % ||T1||/||T2|| : 0.1465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.055073 | | 3 2 | 1 1 | 31 | | 0.055073 | | 4 1 | 1 4 | 19 | | -0.033824 | | 4 1 | 1 5 | 25 | | 0.112739 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.872900 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.201268 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.201268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.028994 Printed all double excitations greater than 0.197887 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= 0.579214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311844 8.485719 2 0.316407 8.609883 3 0.582703 15.856156 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= 0.582703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311835 8.485461 2 0.316395 8.609547 3 0.582584 15.852913 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= 0.582584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311835 8.485470 2 0.316395 8.609559 3 0.582588 15.853023 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.594706120502650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8702 % Double Excitation Contribution : 8.1298 % ||T1||/||T2|| : 3.3616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.657833 | | 3 2 | 1 1 | 31 | | -0.657833 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.103813 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.103813 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.103813 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.103813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.191698 Printed all double excitations greater than 0.057026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0304 % Double Excitation Contribution : 10.9696 % ||T1||/||T2|| : 2.8489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.648479 | | 3 2 | 1 1 | 31 | | 0.648479 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.089647 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.110403 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.110403 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.123107 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.123107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.188712 Printed all double excitations greater than 0.066241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1186 % Double Excitation Contribution : 97.8814 % ||T1||/||T2|| : 0.1471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.054298 | | 3 2 | 1 1 | 31 | | 0.054298 | | 4 1 | 1 4 | 19 | | -0.034014 | | 4 1 | 1 5 | 25 | | 0.114236 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.873035 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.202062 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.202062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.029111 Printed all double excitations greater than 0.197870 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= 0.316395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312430 8.501652 2 0.317207 8.631643 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= 0.317207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312428 8.501602 2 0.317205 8.631580 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.860089295994044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2061 % Double Excitation Contribution : 7.7939 % ||T1||/||T2|| : 3.4396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.659047 | | 3 2 | 1 1 | 31 | | -0.659047 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.100663 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.100663 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.100663 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.100663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.192048 Printed all double excitations greater than 0.055835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4234 % Double Excitation Contribution : 10.5766 % ||T1||/||T2|| : 2.9077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.649912 | | 3 2 | 1 1 | 31 | | 0.649912 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.087203 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.107785 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.107785 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.120164 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.120164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.189128 Printed all double excitations greater than 0.065043 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312439 8.501890 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.864855291711976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2095 % Double Excitation Contribution : 7.7905 % ||T1||/||T2|| : 3.4404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.659059 | | 3 2 | 1 1 | 31 | | -0.659059 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.100634 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.100634 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.100634 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.100634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.192052 Printed all double excitations greater than 0.055823 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.637868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2878073551 7.8316365177 2 0.3050579283 8.3010484927 3 0.5354077188 14.5691851451 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.889486668626958 @@ 4 2 -112.872236095433706 @@ 4 3 -112.641886304915815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0822 % Double Excitation Contribution (+/-): 0.2081 % / 1.7097 % ||T1||/||T2|| : 7.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.677478 | | 3 2 | 1 1 | 31 | | 0.677478 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.038345 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.038345 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.049822 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.049822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198073 Printed all double excitations greater than 0.027697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1653 % Double Excitation Contribution (+/-): 0.2335 % / 2.6013 % ||T1||/||T2|| : 5.8546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676782 | | 3 2 | 1 1 | 31 | | -0.676782 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.048647 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.042159 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.042159 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.060559 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.060559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6180 % Double Excitation Contribution (+/-): 8.0100 % / 89.3720 % ||T1||/||T2|| : 0.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.109757 | | 3 2 | 1 1 | 31 | | -0.109757 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.252602 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.815601 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.209450 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.209450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9170 Printed all single excitations greater than 0.032360 Printed all double excitations greater than 0.197365 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= 0.535408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287868 7.833299 2 0.305331 8.308488 3 0.539183 14.671907 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= 0.539183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287878 7.833553 2 0.305325 8.308303 3 0.539049 14.668275 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= 0.539049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287877 7.833544 2 0.305324 8.308297 3 0.539054 14.668404 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.638240090517570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1195 % Double Excitation Contribution (+/-): 0.2072 % / 1.6733 % ||T1||/||T2|| : 7.2233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.677599 | | 3 2 | 1 1 | 31 | | 0.677599 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.037619 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.037619 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.049023 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.049023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198111 Printed all double excitations greater than 0.027427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2167 % Double Excitation Contribution (+/-): 0.2320 % / 2.5513 % ||T1||/||T2|| : 5.9101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676959 | | 3 2 | 1 1 | 31 | | -0.676959 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.047956 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.041502 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.041502 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.059775 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.059775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197197 Printed all double excitations greater than 0.033366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5398 % Double Excitation Contribution (+/-): 7.9777 % / 89.4825 % ||T1||/||T2|| : 0.1614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.108174 | | 3 2 | 1 1 | 31 | | -0.108174 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.252042 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.816582 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.210241 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.210241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9177 Printed all single excitations greater than 0.031874 Printed all double excitations greater than 0.197444 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= 0.305324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288055 7.838371 2 0.305909 8.324208 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= 0.305909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288056 7.838400 2 0.305910 8.324230 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.871384203238549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1875 % Double Excitation Contribution (+/-): 0.2054 % / 1.6070 % ||T1||/||T2|| : 7.3602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.677835 | | 3 2 | 1 1 | 31 | | 0.677835 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.036293 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.036293 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.047542 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.047542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3152 % Double Excitation Contribution (+/-): 0.2290 % / 2.4557 % ||T1||/||T2|| : 6.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.677301 | | 3 2 | 1 1 | 31 | | -0.677301 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.046653 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.040272 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.040272 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.058239 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.058239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032771 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288071 7.838811 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.889223015098764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1910 % Double Excitation Contribution (+/-): 0.2052 % / 1.6038 % ||T1||/||T2|| : 7.3673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.677845 | | 3 2 | 1 1 | 31 | | 0.677845 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.036234 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.036234 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.047478 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.047478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026900 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7551374225 Total MP2 energy: -113.1550018459 Total CC2 energy: -113.1675870121 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3376503 | 9.18793 | 74105.675 | 95.95 | | ^1A1 | 2 | 0.4444542 | 12.09421 | 97546.411 | 93.38 | | ^1A1 | 3 | 0.5299862 | 14.42166 | 116318.535 | 95.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2691408 | 7.32369 | 59069.587 | 98.93 | | ^3A1 | 2 | 0.2994483 | 8.14840 | 65721.302 | 98.77 | | ^3A1 | 3 | 0.4821247 | 13.11928 | 105814.141 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2915485 | 7.93344 | 63987.506 | 95.65 | | ^1B1 | 2 | 0.4881735 | 13.28388 | 107141.697 | 91.79 | | ^1B1 | 3 | 0.5712768 | 15.54523 | 125380.769 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2164553 | 5.89005 | 47506.451 | 99.17 | | ^3B1 | 2 | 0.4202624 | 11.43592 | 92236.944 | 97.84 | | ^3B1 | 3 | 0.5516592 | 15.01141 | 121075.205 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2915485 | 7.93344 | 63987.506 | 95.65 | | ^1B2 | 2 | 0.4881735 | 13.28388 | 107141.697 | 91.79 | | ^1B2 | 3 | 0.5712768 | 15.54523 | 125380.769 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2164553 | 5.89005 | 47506.451 | 99.17 | | ^3B2 | 2 | 0.4202624 | 11.43592 | 92236.944 | 97.84 | | ^3B2 | 3 | 0.5516592 | 15.01141 | 121075.205 | 98.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3258678 | 8.86731 | 71519.723 | 95.43 | | ^1A2 | 2 | 0.3376499 | 9.18792 | 74105.580 | 94.63 | | ^1A2 | 3 | 0.6892329 | 18.75498 | 151269.129 | 93.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2994469 | 8.14836 | 65720.990 | 98.77 | | ^3A2 | 2 | 0.3244051 | 8.82751 | 71198.679 | 98.48 | | ^3A2 | 3 | 0.6873258 | 18.70309 | 150850.571 | 97.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8299367106 2 ^1A1 -112.7231328580 3 ^1A1 -112.6376007644 1 ^3A1 -112.8984461661 2 ^3A1 -112.8681387237 3 ^3A1 -112.6854623056 1 ^1B1 -112.8760384782 2 ^1B1 -112.6794135179 3 ^1B1 -112.5963101876 1 ^3B1 -112.9511316938 2 ^3B1 -112.7473245673 3 ^3B1 -112.6159277815 1 ^1B2 -112.8760384782 2 ^1B2 -112.6794135179 3 ^1B2 -112.5963101876 1 ^3B2 -112.9511316938 2 ^3B2 -112.7473245673 3 ^3B2 -112.6159277815 1 ^1A2 -112.8417191745 2 ^1A2 -112.8299371417 3 ^1A2 -112.4783541396 1 ^3A2 -112.8681401459 2 ^3A2 -112.8431819570 3 ^3A2 -112.4802612303 Total SCF energy: -112.7551374225 Total RSTAR energy: -113.1675870121 Total CCSD energy: -113.1539294222 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3157467 | 8.59190 | 69298.391 | 93.83 | | ^1A1 | 2 | 0.4604635 | 12.52985 | 101060.046 | 92.96 | | ^1A1 | 3 | 0.5364187 | 14.59669 | 117730.288 | 93.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2516542 | 6.84786 | 55231.704 | 98.88 | | ^3A1 | 2 | 0.2836687 | 7.71902 | 62258.086 | 98.62 | | ^3A1 | 3 | 0.4848003 | 13.19209 | 106401.361 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2893254 | 7.87295 | 63499.590 | 94.67 | | ^1B1 | 2 | 0.4806601 | 13.07943 | 105492.689 | 83.26 | | ^1B1 | 3 | 0.5652069 | 15.38006 | 124048.582 | 93.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2124967 | 5.78233 | 46637.638 | 98.95 | | ^3B1 | 2 | 0.4204310 | 11.44051 | 92273.947 | 97.64 | | ^3B1 | 3 | 0.5435830 | 14.79165 | 119302.682 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2893254 | 7.87295 | 63499.590 | 94.67 | | ^1B2 | 2 | 0.4806601 | 13.07943 | 105492.689 | 83.26 | | ^1B2 | 3 | 0.5652069 | 15.38006 | 124048.582 | 93.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2124967 | 5.78233 | 46637.638 | 98.95 | | ^3B2 | 2 | 0.4204310 | 11.44051 | 92273.947 | 97.64 | | ^3B2 | 3 | 0.5435830 | 14.79165 | 119302.682 | 98.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3106777 | 8.45397 | 68185.872 | 94.11 | | ^1A2 | 2 | 0.3157459 | 8.59188 | 69298.214 | 91.63 | | ^1A2 | 3 | 0.6776679 | 18.44028 | 148730.915 | 4.32 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2836699 | 7.71905 | 62258.336 | 98.62 | | ^3A2 | 2 | 0.3040402 | 8.27336 | 66729.118 | 97.93 | | ^3A2 | 3 | 0.6378683 | 17.35728 | 139995.899 | 1.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8381827176 2 ^1A1 -112.6934659666 3 ^1A1 -112.6175107570 1 ^3A1 -112.9022752583 2 ^3A1 -112.8702607095 3 ^3A1 -112.6691291438 1 ^1B1 -112.8646039978 2 ^1B1 -112.6732693605 3 ^1B1 -112.5887224899 1 ^3B1 -112.9414327048 2 ^3B1 -112.7334983825 3 ^3B1 -112.6103464028 1 ^1B2 -112.8646039978 2 ^1B2 -112.6732693605 3 ^1B2 -112.5887224899 1 ^3B2 -112.9414327048 2 ^3B2 -112.7334983825 3 ^3B2 -112.6103464028 1 ^1A2 -112.8432517280 2 ^1A2 -112.8381835239 3 ^1A2 -112.4762615060 1 ^3A2 -112.8702595689 2 ^3A2 -112.8498891884 3 ^3A2 -112.5160611676 Total SCF energy: -112.7551374225 Total RSTAR energy: -113.1539294222 Total CC3 energy: -113.1772940237 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3172069 | 8.63164 | 69618.859 | 92.31 | | ^1A1 | 2 | 0.4537220 | 12.34640 | 99580.471 | 89.64 | | ^1A1 | 3 | 0.5247730 | 14.27980 | 115174.370 | 90.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2578272 | 7.01583 | 56586.525 | 98.56 | | ^3A1 | 2 | 0.2880699 | 7.83878 | 63224.038 | 98.19 | | ^3A1 | 3 | 0.4736175 | 12.88779 | 103947.017 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2862807 | 7.79009 | 62831.350 | 93.14 | | ^1B1 | 2 | 0.4619083 | 12.56916 | 101377.159 | 68.96 | | ^1B1 | 3 | 0.5648335 | 15.36990 | 123966.630 | 90.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2105234 | 5.72863 | 46204.535 | 98.62 | | ^3B1 | 2 | 0.4155594 | 11.30795 | 91204.734 | 95.28 | | ^3B1 | 3 | 0.5054830 | 13.75489 | 110940.686 | 15.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2862807 | 7.79009 | 62831.350 | 93.14 | | ^1B2 | 2 | 0.4619083 | 12.56916 | 101377.159 | 68.96 | | ^1B2 | 3 | 0.5648335 | 15.36990 | 123966.630 | 90.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2105234 | 5.72863 | 46204.535 | 98.62 | | ^3B2 | 2 | 0.4155594 | 11.30795 | 91204.734 | 95.28 | | ^3B2 | 3 | 0.5054830 | 13.75489 | 110940.686 | 15.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3124387 | 8.50189 | 68572.375 | 92.21 | | ^1A2 | 2 | 0.3172047 | 8.63158 | 69618.390 | 89.42 | | ^1A2 | 3 | 0.5825879 | 15.85302 | 127863.264 | 2.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2880710 | 7.83881 | 63224.278 | 98.19 | | ^3A2 | 2 | 0.3059098 | 8.32423 | 67139.444 | 97.32 | | ^3A2 | 3 | 0.5390539 | 14.66840 | 118308.662 | 2.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8600871605 2 ^1A1 -112.7235720095 3 ^1A1 -112.6525209771 1 ^3A1 -112.9194668436 2 ^3A1 -112.8892241097 3 ^3A1 -112.7036765604 1 ^1B1 -112.8910133274 2 ^1B1 -112.7153856981 3 ^1B1 -112.6124604937 1 ^3B1 -112.9667706681 2 ^3B1 -112.7617346731 3 ^3B1 -112.6718110623 1 ^1B2 -112.8910133274 2 ^1B2 -112.7153856981 3 ^1B2 -112.6124604937 1 ^3B2 -112.9667706681 2 ^3B2 -112.7617346731 3 ^3B2 -112.6718110623 1 ^1A2 -112.8648552917 2 ^1A2 -112.8600892960 3 ^1A2 -112.5947061205 1 ^3A2 -112.8892230151 2 ^3A2 -112.8713842032 3 ^3A2 -112.6382400905 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 30195.751 3034.475 Date and time (Linux) : Wed Oct 9 15:32:49 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 23 minutes 17 seconds Total wall time used in DALTON: 50 minutes 35 seconds Date and time (Linux) : Wed Oct 9 15:32:49 2019 Host name : nazare065.cluster