************************************************************************ *************** 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) : Thu Jan 16 08:34:32 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/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 ---------------------------- 17 : 0.00000000 0.00000000 0.06162923 Isotope 1 1 : 0.00000000 0.00000000 -2.13837077 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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 ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1383707690 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0616292310 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.327679 0.000000 1.000000 0.000000 IC 1.327679 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 380648.49 MHz ( 12.697067 cm-1) @ Nuclear repulsion energy : 7.727272727273 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 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 -1.09067384 -2.77221621 -9.24711792 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 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: 9 3 3 1 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 -104.884403 -10.690540 -8.073244 -2.519022 -0.694003 -0.274069 -0.222224 -0.100529 -0.018114 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:34:33 2020 Host name : nazare094.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 18 @ 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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 ) @ 1 -459.984316145 1.47D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003123 @ MULPOP H 0.17; Cl -0.17; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.090966449 3.01D-01 -1.07D-01 5 2 2 0 Virial theorem: -V/T = 1.998829 @ MULPOP H 0.13; Cl -0.13; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.097929981 8.15D-02 -6.96D-03 5 2 2 0 Virial theorem: -V/T = 1.999829 @ MULPOP H 0.12; Cl -0.12; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.098648878 2.03D-02 -7.19D-04 5 2 2 0 Virial theorem: -V/T = 1.999574 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 5 -460.098720988 3.35D-03 -7.21D-05 5 2 2 0 Virial theorem: -V/T = 1.999595 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 6 -460.098722834 7.45D-04 -1.85D-06 5 2 2 0 Virial theorem: -V/T = 1.999596 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 7 -460.098722910 2.05D-04 -7.52D-08 5 2 2 0 Virial theorem: -V/T = 1.999598 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 8 -460.098722916 4.35D-05 -6.89D-09 5 2 2 0 Virial theorem: -V/T = 1.999598 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 9 -460.098722917 2.98D-06 -2.54D-10 5 2 2 0 Virial theorem: -V/T = 1.999598 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 10 -460.098722917 4.39D-07 -6.82D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.098722916659 4.39D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.84291447 -10.57062798 -8.03828248 -1.14010960 -0.64716774 0.13790886 0.31426459 0.38508232 0.57435634 0.65553462 0.94866315 1.43865689 1.57402877 1.69139208 2.15024112 2.23495532 2.33118268 2.35627592 3.31330742 3.66091790 4.15758722 4.54839526 5.04569450 5.24954247 6.74871401 2 B1 -8.03532626 -0.47878235 0.43184848 0.56835505 1.11589659 1.73138085 2.18117950 2.40495447 2.65265232 3.98262335 4.34772020 4.62064849 3 B2 -8.03532626 -0.47878235 0.43184848 0.56835505 1.11589659 1.73138085 2.18117950 2.40495447 2.65265232 3.98262335 4.34772020 4.62064849 4 A2 0.65553462 2.23495532 2.33118268 3.66091790 E(LUMO) : 0.13790886 au (symmetry 1) - E(HOMO) : -0.47878235 au (symmetry 3) ------------------------------------------ gap : 0.61669121 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.117 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.098722916659 @ Nuclear repulsion: 7.727272727273 @ Electronic energy: -467.825995643932 @ Final gradient norm: 0.000000438895 Date and time (Linux) : Thu Jan 16 08:34:33 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0015 0.0021 -0.4625 0.6654 -0.3366 0.0250 2 H :s -0.0000 -0.0015 -0.0023 0.1242 -0.0627 0.1370 -1.6521 3 H :s -0.0000 -0.0001 -0.0006 0.1635 -0.1964 -2.1881 0.3886 4 H :pz 0.0000 -0.0001 -0.0000 -0.0147 0.0140 0.0070 -0.0167 5 H :pz -0.0000 -0.0006 -0.0006 -0.0166 0.0193 -0.1563 0.0044 6 H :dxx 0.0000 0.0000 -0.0000 -0.0005 -0.0021 -0.0154 0.0683 7 H :dyy 0.0000 0.0000 -0.0000 -0.0005 -0.0021 -0.0154 0.0683 8 H :dzz -0.0000 -0.0002 -0.0001 -0.0033 0.0006 -0.0355 0.0602 9 Cl :s -1.0000 -0.0007 -0.0001 0.0022 -0.0001 -0.0156 -0.0079 10 Cl :s 0.0001 0.9949 -0.0041 0.0228 -0.0078 -0.0913 -0.0387 11 Cl :s 0.0005 -0.0100 0.0028 -0.8688 -0.3393 0.0954 0.0137 12 Cl :s -0.0000 0.0052 0.0010 -0.0065 0.0104 -0.2026 -0.1688 13 Cl :s -0.0002 -0.0031 -0.0010 0.0340 -0.1796 2.3380 1.2252 14 Cl :pz 0.0000 -0.0047 -1.0065 -0.0229 0.0435 0.1317 0.2434 15 Cl :pz -0.0001 -0.0033 -0.0251 0.0828 -0.6718 0.1379 0.7356 16 Cl :pz -0.0000 0.0003 0.0086 0.0199 -0.0443 -0.2151 -0.3592 17 Cl :pz 0.0000 0.0015 0.0112 -0.0190 0.0595 -1.1523 -1.4454 18 Cl :dxx -0.0001 0.0010 -0.0005 0.0019 -0.0110 -0.0167 0.0127 19 Cl :dyy -0.0001 0.0010 -0.0005 0.0019 -0.0110 -0.0167 0.0127 20 Cl :dzz -0.0001 0.0016 0.0002 -0.0160 0.0295 -0.0293 -0.1041 21 Cl :dxx -0.0000 0.0021 -0.0001 -0.0014 -0.0012 -0.1809 -0.0895 22 Cl :dyy -0.0000 0.0021 -0.0001 -0.0014 -0.0012 -0.1809 -0.0895 23 Cl :dzz -0.0000 0.0021 0.0003 -0.0098 0.0302 -0.1141 -0.2054 24 Cl :fxxz 0.0000 0.0003 0.0020 -0.0008 0.0011 -0.0251 -0.0500 25 Cl :fyyz 0.0000 0.0003 0.0020 -0.0008 0.0011 -0.0251 -0.0500 26 Cl :fzzz 0.0000 0.0001 0.0017 0.0032 -0.0069 -0.0413 -0.0424 Orbital 8 9 10 11 12 13 14 1 H :s -0.0651 0.3202 0.0000 -0.8367 0.9556 2.9953 3.9513 2 H :s 0.0893 -0.7136 -0.0000 2.5699 2.9537 0.5687 -6.0779 3 H :s -0.7238 -2.9708 -0.0000 0.0829 -0.5281 0.5181 -2.0244 4 H :pz -0.0094 -0.0478 -0.0000 0.0616 -0.0026 -0.0300 0.0537 5 H :pz 0.1236 -0.8237 -0.0000 -0.4294 2.1043 2.4317 -1.7837 6 H :dxx 0.0040 0.0086 -0.0032 -0.0830 0.0353 0.1566 0.2895 7 H :dyy 0.0040 0.0086 0.0032 -0.0830 0.0353 0.1566 0.2895 8 H :dzz 0.0045 -0.0873 -0.0000 -0.0656 0.1373 0.2511 0.1700 9 Cl :s -0.0301 -0.0408 0.0000 0.0096 0.0993 -0.1588 0.1016 10 Cl :s -0.1156 -0.2294 0.0000 0.0292 0.9812 -1.2677 0.7595 11 Cl :s -0.4341 -0.7199 0.0000 -0.0388 2.9761 -3.3544 1.7905 12 Cl :s -1.3633 -1.2399 -0.0000 0.4695 -2.5245 1.3157 -0.5288 13 Cl :s 6.2763 7.9714 0.0000 -2.3397 4.4768 -4.6571 2.4653 14 Cl :pz -0.5134 0.6736 -0.0000 -0.2214 1.0240 1.4297 1.6677 15 Cl :pz -2.1867 2.9077 -0.0000 -0.6655 4.0030 5.2530 5.1013 16 Cl :pz 0.7283 -1.0238 0.0000 0.3247 -1.0652 -1.7031 -2.9402 17 Cl :pz 1.2005 -3.5472 0.0000 1.2245 -0.9459 -0.8058 -3.3672 18 Cl :dxx -0.2070 -0.1827 -0.0815 0.1247 -0.4630 0.2173 -0.1480 19 Cl :dyy -0.2070 -0.1827 0.0815 0.1247 -0.4630 0.2173 -0.1480 20 Cl :dzz -0.2292 -0.1210 -0.0000 -0.0310 -0.4229 0.2439 0.0432 21 Cl :dxx -0.9851 -1.0563 -0.4465 0.6318 -1.6123 1.2620 -0.4273 22 Cl :dyy -0.9851 -1.0563 0.4465 0.6318 -1.6123 1.2620 -0.4273 23 Cl :dzz -1.1018 -0.5504 -0.0000 -0.2501 -2.9247 -0.1790 -0.0459 24 Cl :fxxz 0.0837 -0.1126 0.0044 0.0396 -0.0157 -0.0726 -0.3487 25 Cl :fyyz 0.0837 -0.1126 -0.0044 0.0396 -0.0157 -0.0726 -0.3487 26 Cl :fzzz 0.0878 -0.1831 -0.0000 0.0461 0.0589 -0.0535 -0.5216 Orbital 15 1 H :s -4.4907 2 H :s 11.1904 3 H :s 0.8225 4 H :pz -0.1088 5 H :pz 3.7654 6 H :dxx -0.2857 7 H :dyy -0.2857 8 H :dzz -0.3333 9 Cl :s -0.1215 10 Cl :s -0.8032 11 Cl :s -1.5955 12 Cl :s -1.3105 13 Cl :s 2.5776 14 Cl :pz 6.3562 15 Cl :pz 21.1510 16 Cl :pz -8.9520 17 Cl :pz -7.6628 18 Cl :dxx -0.0715 19 Cl :dyy -0.0715 20 Cl :dzz -0.2457 21 Cl :dxx -0.7169 22 Cl :dyy -0.7169 23 Cl :dzz -2.4164 24 Cl :fxxz -0.7781 25 Cl :fyyz -0.7781 26 Cl :fzzz -0.8265 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0077 -0.0062 0.0319 0.1013 -0.0021 0.1425 2 H :px 0.0001 -0.0267 0.0333 -0.4704 -1.4773 -0.1445 0.1053 3 H :dxz 0.0001 -0.0037 0.0028 0.0018 -0.0483 -0.0137 0.1481 4 Cl :px -1.0058 0.0113 1.2812 0.1221 0.2042 3.9074 0.0092 5 Cl :px -0.0186 -0.9338 5.0347 0.4999 0.8011 12.3523 -0.0054 6 Cl :px 0.0083 -0.0151 -1.7956 -0.1672 -0.2682 -6.0278 -0.0231 7 Cl :px 0.0088 -0.0400 -3.3939 -0.0793 0.1122 -5.4182 -0.0227 8 Cl :dxz 0.0005 0.0070 -0.0102 0.1603 -0.1062 0.0056 -1.1006 9 Cl :dxz -0.0002 0.0112 0.0027 0.6002 -1.0224 -0.0918 0.9263 10 Cl :fxxx 0.0014 -0.0009 -0.2002 -0.0186 -0.0213 -0.7110 -0.0540 11 Cl :fxyy 0.0014 -0.0009 -0.2002 -0.0186 -0.0213 -0.7110 -0.0540 12 Cl :fxzz 0.0013 -0.0055 -0.1991 -0.0130 -0.0023 -0.7295 0.1608 Orbital 8 9 10 11 12 1 H :px 0.0000 0.1527 -1.2574 -0.1517 0.3154 2 H :px -0.0000 -0.8726 0.8989 0.4289 0.7740 3 H :dxz 0.0000 -0.0092 0.2689 0.3947 1.3500 4 Cl :px 0.0000 0.3468 0.4697 -2.9211 0.5828 5 Cl :px 0.0000 1.0999 1.9459 -12.0299 2.5939 6 Cl :px -0.0000 -0.5262 -0.6307 3.6903 -0.7096 7 Cl :px -0.0000 -0.2239 -0.9747 4.7837 -1.1535 8 Cl :dxz -0.0000 0.5570 -0.0598 0.0613 0.3258 9 Cl :dxz -0.0000 -0.8374 0.2293 0.2560 0.6569 10 Cl :fxxx -0.2041 -0.2033 -0.2070 1.0408 -0.1959 11 Cl :fxyy 0.6124 -0.2033 -0.2070 1.0408 -0.1959 12 Cl :fxzz -0.0000 0.5977 -0.0735 0.8553 -0.8869 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0077 -0.0062 0.0319 0.1013 -0.0021 0.1425 2 H :py 0.0001 -0.0267 0.0333 -0.4704 -1.4773 -0.1445 0.1053 3 H :dyz 0.0001 -0.0037 0.0028 0.0018 -0.0483 -0.0137 0.1481 4 Cl :py -1.0058 0.0113 1.2812 0.1221 0.2042 3.9074 0.0092 5 Cl :py -0.0186 -0.9338 5.0347 0.4999 0.8011 12.3523 -0.0054 6 Cl :py 0.0083 -0.0151 -1.7956 -0.1672 -0.2682 -6.0278 -0.0231 7 Cl :py 0.0088 -0.0400 -3.3939 -0.0793 0.1122 -5.4182 -0.0227 8 Cl :dyz 0.0005 0.0070 -0.0102 0.1603 -0.1062 0.0056 -1.1006 9 Cl :dyz -0.0002 0.0112 0.0027 0.6002 -1.0224 -0.0918 0.9263 10 Cl :fxxy 0.0014 -0.0009 -0.2002 -0.0186 -0.0213 -0.7110 -0.0540 11 Cl :fyyy 0.0014 -0.0009 -0.2002 -0.0186 -0.0213 -0.7110 -0.0540 12 Cl :fyzz 0.0013 -0.0055 -0.1991 -0.0130 -0.0023 -0.7295 0.1608 Orbital 8 9 10 11 12 1 H :py 0.0000 0.1527 -1.2574 -0.1517 0.3154 2 H :py -0.0000 -0.8726 0.8989 0.4289 0.7740 3 H :dyz -0.0000 -0.0092 0.2689 0.3947 1.3500 4 Cl :py -0.0000 0.3468 0.4697 -2.9211 0.5828 5 Cl :py -0.0000 1.0999 1.9459 -12.0299 2.5939 6 Cl :py 0.0000 -0.5262 -0.6307 3.6903 -0.7096 7 Cl :py 0.0000 -0.2239 -0.9747 4.7837 -1.1535 8 Cl :dyz -0.0000 0.5570 -0.0598 0.0613 0.3258 9 Cl :dyz 0.0000 -0.8374 0.2293 0.2560 0.6569 10 Cl :fxxy 0.6124 -0.2033 -0.2070 1.0408 -0.1959 11 Cl :fyyy -0.2041 -0.2033 -0.2070 1.0408 -0.1959 12 Cl :fyzz 0.0000 0.5977 -0.0735 0.8553 -0.8869 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0063 -0.0071 -0.2035 1.0342 2 Cl :dxy 0.1629 -1.2359 0.0317 0.0338 3 Cl :dxy 0.8930 0.8702 0.0227 -0.1982 4 Cl :fxyz -0.0087 0.0272 0.9265 0.4685 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:34:33 2020 Host name : nazare094.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8429 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5706 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0383 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0353 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0353 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -460.3021460379364385 Iter. 1: Coupled cluster CC2 energy : -460.3021266603531672 Iter. 2: Coupled cluster CC2 energy : -460.3026280097845984 Iter. 3: Coupled cluster CC2 energy : -460.3026756431158333 Iter. 4: Coupled cluster CC2 energy : -460.3026705204277960 Iter. 5: Coupled cluster CC2 energy : -460.3026703353304470 Iter. 6: Coupled cluster CC2 energy : -460.3026704409491003 Iter. 7: Coupled cluster CC2 energy : -460.3026704149451120 Iter. 8: Coupled cluster CC2 energy : -460.3026704177372039 CC2 energy converged to within 0.10D-07 is -460.302670417737 Final 2-norm of the CC vector function: 4.75702612D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0987229167 Total MP2 energy: -460.3021460379 Total CC2 energy: -460.3026704177 +--------------------------------------------+ ! 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: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5089515881 13.8492772070 2 0.6128127581 16.6754834091 3 0.6407464153 17.4355968874 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.793718829677687 @@ 1 2 -459.689857659648851 @@ 1 3 -459.661924002454271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8844 % Double Excitation Contribution : 3.1156 % ||T1||/||T2|| : 5.5764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.952003 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.041649 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.040836 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.054202 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.042594 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.045014 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.042594 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.045014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8823 % Double Excitation Contribution : 2.1177 % ||T1||/||T2|| : 6.7986 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 | 43 | | 0.697419 | | 3 3 | 1 1 | 53 | | -0.697419 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.042086 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.042086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197871 Printed all double excitations greater than 0.029105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1494 % Double Excitation Contribution : 2.8506 % ||T1||/||T2|| : 5.8378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.826121 | | 2 2 | 2 1 | 44 | | -0.334662 | | 3 3 | 2 1 | 54 | | -0.334662 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.044806 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.040069 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.040069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033768 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4417963367 12.0218898618 2 0.5628774552 15.3166746966 3 0.5782129500 15.7339747371 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.860874080988367 @@ 1 2 -459.739792962535148 @@ 1 3 -459.724457467755485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2906 % Double Excitation Contribution (+/-): 0.1953 % / 0.5142 % ||T1||/||T2|| : 11.8303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.870519 | | 1 1 | 2 2 | 23 | | 0.392305 | | 1 1 | 4 2 | 25 | | -0.238866 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.019408 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.018224 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017022 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.018224 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5270 % Double Excitation Contribution (+/-): 0.1879 % / 0.2852 % ||T1||/||T2|| : 14.5052 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 | 43 | | 0.683057 | | 3 3 | 1 1 | 53 | | 0.683057 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.024463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.013755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3627 % Double Excitation Contribution (+/-): 0.1803 % / 0.4570 % ||T1||/||T2|| : 12.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.327125 | | 1 1 | 2 2 | 23 | | -0.521453 | | 2 2 | 2 1 | 44 | | 0.523301 | | 3 3 | 2 1 | 54 | | 0.523301 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005455 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.009941 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.005473 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | -0.005849 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.004848 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.008693 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.007640 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.004325 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.006228 | | 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.004140 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | 0.004440 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.005635 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.004408 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.008076 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | -0.006384 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.010726 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.004399 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.005149 | | 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | -0.005802 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004729 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004397 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.003986 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.008274 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.014612 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.003527 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.003557 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004382 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.010214 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.012492 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.006327 | | 2 1 2 1 | 3 1 1 2 | 45 22 | (-) 1012 | -0.003566 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004230 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | 0.004227 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.010106 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.005353 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.003343 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005284 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.007579 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.003740 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.004151 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.004696 | | 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | -0.003800 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.003645 | | 2 1 2 1 | 2 4 1 2 | 44 25 | (-) 971 | 0.003288 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.003750 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.003302 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004044 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004242 | | 2 1 2 1 | 2 7 1 2 | 44 28 | (+) 974 | -0.003529 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.005010 | | 2 1 2 1 | 2 9 1 2 | 44 30 | (+) 976 | -0.003857 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004729 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004397 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.003986 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.008274 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.014612 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.003527 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.003557 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004382 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.010214 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.012492 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.006327 | | 3 1 3 1 | 3 1 1 2 | 55 22 | (-) 1507 | -0.003566 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004230 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | 0.004227 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.010106 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.005353 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.003343 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005284 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.007579 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.003740 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.004151 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.004696 | | 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | -0.003800 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.003645 | | 3 1 3 1 | 2 4 1 2 | 54 25 | (-) 1456 | 0.003288 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.003750 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.003302 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004044 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004242 | | 3 1 3 1 | 2 7 1 2 | 54 28 | (+) 1459 | -0.003529 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.005010 | | 3 1 3 1 | 2 9 1 2 | 54 30 | (+) 1461 | -0.003857 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.007643 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005428 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005428 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.004608 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.005093 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | 0.003388 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.005093 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | 0.003388 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.007643 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004346 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.004624 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.003406 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.007466 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.010876 | | 1 2 2 1 | 5 1 1 2 | 25 11 | (-) 2264 | -0.003373 | | 1 2 2 1 | 9 2 1 2 | 29 12 | (-) 2371 | -0.003488 | | 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | -0.005569 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | -0.003763 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004382 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.010876 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004044 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | 0.003373 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.005569 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.003992 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.003992 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.007537 | | 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | 0.007537 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004346 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.004624 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.003406 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004382 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.010876 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004044 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | 0.003373 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.005569 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.007466 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.010876 | | 1 3 3 1 | 5 1 1 2 | 29 11 | (-) 3405 | 0.003373 | | 1 3 3 1 | 9 2 1 2 | 33 12 | (-) 3528 | -0.003488 | | 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | 0.005569 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | -0.003763 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.003992 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.003992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003193 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3370365292 9.1712304875 2 0.4761700923 12.9572473315 3 0.5692335402 15.4896325669 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.965633888587035 @@ 2 2 -459.826500325412553 @@ 2 3 -459.733436877560393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0163 % Double Excitation Contribution : 2.9837 % ||T1||/||T2|| : 5.7023 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 | 21 | | 0.945899 | | 1 2 | 2 1 | 22 | | 0.207021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.043000 | | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.036318 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.036174 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.056273 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.046202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2509 % Double Excitation Contribution : 2.7491 % ||T1||/||T2|| : 5.9478 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 | 21 | | -0.214862 | | 1 2 | 2 1 | 22 | | 0.922798 | | 1 2 | 3 1 | 23 | | 0.225782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.036382 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.054359 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.034669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.033161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1747 % Double Excitation Contribution : 2.8253 % ||T1||/||T2|| : 5.8647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.234184 | | 1 2 | 3 1 | 23 | | 0.951882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.067226 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.046926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033617 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3149790822 8.5710168243 2 0.4464225880 12.1477765627 3 0.5537294957 15.0677460562 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.987691335519798 @@ 2 2 -459.856247829713197 @@ 2 3 -459.748940922024588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1666 % Double Excitation Contribution (+/-): 0.2140 % / 0.6194 % ||T1||/||T2|| : 10.9081 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 | 21 | | 0.920936 | | 1 2 | 2 1 | 22 | | 0.306443 | | 1 2 | 4 1 | 24 | | -0.204911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.019191 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.027136 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.019178 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.021157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2359 % Double Excitation Contribution (+/-): 0.2044 % / 0.5597 % ||T1||/||T2|| : 11.3964 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 | 21 | | -0.309904 | | 1 2 | 2 1 | 22 | | 0.887565 | | 1 2 | 3 1 | 23 | | 0.292801 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.017887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1933 % Double Excitation Contribution (+/-): 0.2104 % / 0.5963 % ||T1||/||T2|| : 11.0891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.291229 | | 1 2 | 3 1 | 23 | | 0.942849 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.024107 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017963 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3370365292 9.1712304875 2 0.4761700923 12.9572473315 3 0.5692335402 15.4896325669 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.965633888587035 @@ 3 2 -459.826500325412553 @@ 3 3 -459.733436877560393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0163 % Double Excitation Contribution : 2.9837 % ||T1||/||T2|| : 5.7023 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 | 25 | | 0.945899 | | 1 3 | 2 1 | 26 | | 0.207021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.036174 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.046202 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.056273 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.043000 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.036318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2509 % Double Excitation Contribution : 2.7491 % ||T1||/||T2|| : 5.9478 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 | 25 | | -0.214862 | | 1 3 | 2 1 | 26 | | 0.922798 | | 1 3 | 3 1 | 27 | | 0.225782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.036382 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.034669 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.054359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.033161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1747 % Double Excitation Contribution : 2.8253 % ||T1||/||T2|| : 5.8647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.234184 | | 1 3 | 3 1 | 27 | | 0.951882 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.046926 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.067226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033617 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3149790822 8.5710168243 2 0.4464225880 12.1477765627 3 0.5537294957 15.0677460562 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.987691335519798 @@ 3 2 -459.856247829713197 @@ 3 3 -459.748940922024644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1666 % Double Excitation Contribution (+/-): 0.2140 % / 0.6194 % ||T1||/||T2|| : 10.9081 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 | 25 | | 0.920936 | | 1 3 | 2 1 | 26 | | 0.306443 | | 1 3 | 4 1 | 28 | | -0.204911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.021157 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.027136 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.019191 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.019178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2359 % Double Excitation Contribution (+/-): 0.2044 % / 0.5597 % ||T1||/||T2|| : 11.3964 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 | 25 | | -0.309904 | | 1 3 | 2 1 | 26 | | 0.887565 | | 1 3 | 3 1 | 27 | | 0.292801 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.017887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1933 % Double Excitation Contribution (+/-): 0.2104 % / 0.5963 % ||T1||/||T2|| : 11.0891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.291229 | | 1 3 | 3 1 | 27 | | 0.942849 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023042 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.024107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017963 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6128129550 16.6754887684 2 0.6155387665 16.7496618723 3 0.6507426303 17.7076077355 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.689857462698569 @@ 4 2 -459.687131651204197 @@ 4 3 -459.651927787416355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4696 % Double Excitation Contribution : 2.5304 % ||T1||/||T2|| : 6.2064 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 | 19 | | 0.695956 | | 3 2 | 1 1 | 9 | | 0.695939 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044924 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.039066 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.039067 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5961 % Double Excitation Contribution : 2.4039 % ||T1||/||T2|| : 6.3717 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 | 19 | | 0.695434 | | 3 2 | 1 1 | 9 | | -0.695431 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036700 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036700 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036700 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197581 Printed all double excitations greater than 0.031009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7703 % Double Excitation Contribution : 2.2297 % ||T1||/||T2|| : 6.6219 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 | 20 | | 0.695598 | | 3 2 | 2 1 | 10 | | -0.695610 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.030629 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.030629 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.030628 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.030628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197758 Printed all double excitations greater than 0.029864 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5929278424 16.1343873294 2 0.6172828937 16.7971219880 3 0.6208293847 16.8936269170 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.709742575298492 @@ 4 2 -459.685387523989732 @@ 4 3 -459.681841032997795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3436 % Double Excitation Contribution (+/-): 0.1672 % / 0.4892 % ||T1||/||T2|| : 12.3019 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 | 19 | | 0.698643 | | 3 2 | 1 1 | 9 | | 0.698642 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016924 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2373 % Double Excitation Contribution (+/-): 0.1685 % / 0.5942 % ||T1||/||T2|| : 11.4068 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 | 19 | | 0.701293 | | 3 2 | 1 1 | 9 | | -0.701292 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021509 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4608 % Double Excitation Contribution (+/-): 0.1284 % / 0.4108 % ||T1||/||T2|| : 13.5818 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 | 20 | | 0.696122 | | 3 2 | 2 1 | 10 | | 0.696115 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004210 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004211 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005559 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005559 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.005100 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | -0.007790 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.005378 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.014194 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.003236 | | 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.004270 | | 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.003355 | | 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | 0.004160 | | 1 2 3 1 | 8 2 1 2 | 32 12 | (-) 527 | -0.003421 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003558 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.005136 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006970 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.005378 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.014194 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003558 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.005137 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.003236 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006970 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.005100 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | -0.007790 | | 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.004271 | | 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.003355 | | 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | -0.004160 | | 3 1 1 2 | 2 16 2 1 | 12 36 | (-) 1587 | -0.003421 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.004225 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.004716 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.004086 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | -0.004246 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.003419 | | 4 1 2 2 | 2 16 1 1 | 22 36 | (+) 1597 | 0.004793 | | 1 1 3 2 | 8 1 1 1 | 32 21 | (-) 932 | -0.004705 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003351 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004546 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003351 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.004714 | | 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | -0.004245 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.003419 | | 1 1 3 2 | 4 9 1 1 | 28 29 | (-) 1288 | 0.004138 | | 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | 0.004445 | | 1 1 3 2 | 8 9 1 1 | 32 29 | (-) 1292 | -0.003510 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004546 | | 1 1 3 2 | 1 12 1 1 | 25 32 | (+) 1420 | -0.003530 | | 1 1 3 2 | 1 12 1 1 | 25 32 | (-) 1420 | 0.004138 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | -0.004694 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | 0.004445 | | 1 1 3 2 | 1 16 1 1 | 25 36 | (-) 1600 | 0.003510 | | 1 1 3 2 | 2 16 1 1 | 26 36 | (+) 1601 | 0.003291 | | 1 1 3 2 | 18 16 1 1 | 42 36 | (-) 1617 | -0.004705 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.002959 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.004045 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | -0.006507 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.008378 | | 4 1 1 1 | 3 1 1 2 | 3 22 | (+) 2616 | 0.003131 | | 4 1 1 1 | 3 1 1 2 | 3 22 | (-) 2616 | 0.004366 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003767 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.006076 | | 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | 0.003725 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.006989 | | 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003273 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.005304 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.003778 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.009764 | | 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.004010 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.003089 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004115 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004339 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003165 | | 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.003007 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.003778 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.003984 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005574 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.005839 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.003596 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | 0.007203 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.003266 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.004179 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.003473 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.005161 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.004124 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.003762 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | -0.003258 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | 0.003164 | | 2 1 3 1 | 9 21 1 1 | 27 21 | (+) 2612 | -0.003384 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.004553 | | 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.004227 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005308 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005854 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.004225 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.006637 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005268 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.007299 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003370 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004100 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.005518 | | 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | 0.003771 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004042 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.002959 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.003985 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005575 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.004045 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | 0.006507 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.008378 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | -0.003257 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | 0.003163 | | 4 2 1 2 | 3 2 1 1 | 3 44 | (+) 3232 | -0.003384 | | 4 2 1 2 | 3 2 2 1 | 7 44 | (+) 3236 | -0.003131 | | 4 2 1 2 | 3 2 2 1 | 7 44 | (-) 3236 | -0.004366 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.003089 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004115 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.004225 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.006638 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005268 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.007300 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003370 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004101 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003767 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.006076 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.005518 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004339 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.005303 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.004552 | | 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.004229 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003166 | | 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003273 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.005837 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.003595 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | 0.007203 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.003267 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.004178 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.003473 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.005163 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.004125 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.003763 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005854 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.009763 | | 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.004011 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | 0.003725 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005308 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.006989 | | 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.003007 | | 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | 0.003771 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.002937 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.3026704177372039 Iter. 1: Coupled cluster CCSD energy : -460.3177798531668827 Iter. 2: Coupled cluster CCSD energy : -460.3219263746791512 Iter. 3: Coupled cluster CCSD energy : -460.3219257173517462 Iter. 4: Coupled cluster CCSD energy : -460.3219265162904321 Iter. 5: Coupled cluster CCSD energy : -460.3219259558468366 Iter. 6: Coupled cluster CCSD energy : -460.3219263368102361 Iter. 7: Coupled cluster CCSD energy : -460.3219266288185167 Iter. 8: Coupled cluster CCSD energy : -460.3219265865153602 Iter. 9: Coupled cluster CCSD energy : -460.3219265824586728 CCSD energy converged to within 0.10D-07 is -460.321926582459 Final 2-norm of the CC vector function: 4.36780738D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0987229167 Total RSTAR energy: -460.3026704177 Total CCSD energy: -460.3219265825 +--------------------------------------------+ ! 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: 4491 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 0.5045692145 13.7300267575 2 0.6074583065 16.5297813701 3 0.6337492074 17.2451931751 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.817357367913075 @@ 1 2 -459.714468275942465 @@ 1 3 -459.688177375067255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4570 % Double Excitation Contribution : 4.5430 % ||T1||/||T2|| : 4.5838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.942474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.046666 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.047363 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.062678 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.045698 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.044953 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.045698 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.044953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.195404 Printed all double excitations greater than 0.042629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6665 % Double Excitation Contribution : 3.3335 % ||T1||/||T2|| : 5.3850 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 | 43 | | 0.692802 | | 3 3 | 1 1 | 53 | | -0.692802 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052429 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196638 Printed all double excitations greater than 0.036516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4170 % Double Excitation Contribution : 4.5830 % ||T1||/||T2|| : 4.5629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.816076 | | 2 2 | 2 1 | 44 | | -0.329890 | | 3 3 | 2 1 | 54 | | -0.329890 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.056184 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.045240 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.045240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042816 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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 0.4378525991 11.9145753009 2 0.5611271139 15.2690454883 3 0.5745757528 15.6350015663 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.884073983376936 @@ 1 2 -459.760799468509902 @@ 1 3 -459.747350829691300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0030 % Double Excitation Contribution (+/-): 0.1992 % / 0.7978 % ||T1||/||T2|| : 9.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.867796 | | 1 1 | 2 2 | 23 | | 0.393976 | | 1 1 | 4 2 | 25 | | -0.241715 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.022987 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.020298 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.020298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3470 % Double Excitation Contribution (+/-): 0.2335 % / 0.4195 % ||T1||/||T2|| : 12.3343 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 | 43 | | 0.679985 | | 3 3 | 1 1 | 53 | | 0.679985 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1097 % Double Excitation Contribution (+/-): 0.1862 % / 0.7041 % ||T1||/||T2|| : 10.5508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.333195 | | 1 1 | 2 2 | 23 | | -0.536937 | | 2 2 | 2 1 | 44 | | 0.507577 | | 3 3 | 2 1 | 54 | | 0.507577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005147 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.009314 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.005782 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | -0.005678 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.006618 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.012002 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.009094 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.004277 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.008946 | | 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.005339 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | 0.006123 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.007339 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.003835 | | 1 1 1 1 | 1 6 2 1 | 22 6 | (-) 237 | -0.004071 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.005095 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.009070 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | -0.007400 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.012546 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.004428 | | 1 1 1 1 | 6 2 2 2 | 27 23 | (-) 374 | -0.004022 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.006761 | | 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | -0.006606 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004287 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.003910 | | 2 1 2 1 | 3 1 1 1 | 45 1 | (-) 991 | 0.003804 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005252 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.007667 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.018319 | | 2 1 2 1 | 5 2 1 1 | 47 2 | (-) 1083 | -0.004282 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.004239 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004109 | | 2 1 2 1 | 2 6 1 1 | 44 6 | (-) 952 | 0.004339 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.010105 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.014714 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.007481 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004957 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | 0.005192 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.010873 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.005343 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.005580 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005158 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.009921 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004499 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.005517 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.006447 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004154 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004555 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.003852 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.005488 | | 2 1 2 1 | 2 9 1 2 | 44 30 | (+) 976 | -0.003957 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004287 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.003910 | | 3 1 3 1 | 3 1 1 1 | 55 1 | (-) 1486 | 0.003804 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005252 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.007667 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.018319 | | 3 1 3 1 | 5 2 1 1 | 57 2 | (-) 1598 | -0.004282 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.004239 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004109 | | 3 1 3 1 | 2 6 1 1 | 54 6 | (-) 1437 | 0.004339 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.010105 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.014714 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.007481 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004957 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | 0.005192 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.010873 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.005343 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.005580 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005158 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.009921 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004499 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.005517 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.006447 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004154 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004555 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.003852 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.005488 | | 3 1 3 1 | 2 9 1 2 | 54 30 | (+) 1461 | -0.003957 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.009624 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.005060 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005933 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005933 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.005381 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.004584 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.004584 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.009624 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004805 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.003844 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.005476 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004449 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.010033 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.013625 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.004546 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.004051 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.004117 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.004019 | | 1 2 2 1 | 9 2 1 2 | 29 12 | (-) 2371 | -0.004198 | | 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | -0.006718 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | -0.005746 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004109 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.013625 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004555 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.004117 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.006718 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.003967 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.006944 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.003967 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.006944 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.007732 | | 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | 0.007732 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004805 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.003844 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.005476 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004449 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004109 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.013625 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004555 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.004117 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.006718 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.010033 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.013625 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.004546 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.004051 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.004117 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.004019 | | 1 3 3 1 | 9 2 1 2 | 33 12 | (-) 3528 | -0.004198 | | 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | 0.006718 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | -0.005746 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.003967 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.006944 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.003967 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.006944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.003774 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.3341058981 9.0914839597 2 0.4721008769 12.8465183483 3 0.5640680838 15.3490733480 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.987820684371457 @@ 2 2 -459.849825705516537 @@ 2 3 -459.757858498689586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8398 % Double Excitation Contribution : 4.1602 % ||T1||/||T2|| : 4.7997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.936334 | | 1 2 | 2 1 | 22 | | 0.217597 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.050183 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.048489 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.062251 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.045783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195796 Printed all double excitations greater than 0.040793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0483 % Double Excitation Contribution : 3.9517 % ||T1||/||T2|| : 4.9300 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 | 21 | | -0.226739 | | 1 2 | 2 1 | 22 | | 0.911291 | | 1 2 | 3 1 | 23 | | 0.233927 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.064959 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.045761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196008 Printed all double excitations greater than 0.039758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8217 % Double Excitation Contribution : 4.1783 % ||T1||/||T2|| : 4.7889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.242021 | | 1 2 | 3 1 | 23 | | 0.942369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.081773 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.051943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195777 Printed all double excitations greater than 0.040882 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.3127786335 8.5111395676 2 0.4437510408 12.0750800647 3 0.5497554722 14.9596073766 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.009147949004500 @@ 2 2 -459.878175541661335 @@ 2 3 -459.772171110219176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9242 % Double Excitation Contribution (+/-): 0.1980 % / 0.8778 % ||T1||/||T2|| : 9.5891 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 | 21 | | 0.916558 | | 1 2 | 2 1 | 22 | | 0.313249 | | 1 2 | 4 1 | 24 | | -0.208493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.022595 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.030713 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.021621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0125 % Double Excitation Contribution (+/-): 0.1923 % / 0.7952 % ||T1||/||T2|| : 10.0133 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 | 21 | | -0.315276 | | 1 2 | 2 1 | 22 | | 0.882394 | | 1 2 | 3 1 | 23 | | 0.299593 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.021306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9030 % Double Excitation Contribution (+/-): 0.2052 % / 0.8918 % ||T1||/||T2|| : 9.4952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.297508 | | 1 2 | 3 1 | 23 | | 0.939291 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029255 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.026853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020947 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.3341058981 9.0914839597 2 0.4721008769 12.8465183483 3 0.5640680838 15.3490733480 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.987820684371513 @@ 3 2 -459.849825705516537 @@ 3 3 -459.757858498689643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8398 % Double Excitation Contribution : 4.1602 % ||T1||/||T2|| : 4.7997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.936334 | | 1 3 | 2 1 | 26 | | 0.217597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.048489 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.045783 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.062251 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.050183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195796 Printed all double excitations greater than 0.040793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0483 % Double Excitation Contribution : 3.9517 % ||T1||/||T2|| : 4.9300 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 | 25 | | -0.226739 | | 1 3 | 2 1 | 26 | | 0.911291 | | 1 3 | 3 1 | 27 | | 0.233927 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.045761 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.064959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196008 Printed all double excitations greater than 0.039758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8217 % Double Excitation Contribution : 4.1783 % ||T1||/||T2|| : 4.7889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.242021 | | 1 3 | 3 1 | 27 | | 0.942369 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.051943 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.081773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195777 Printed all double excitations greater than 0.040882 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.3127786335 8.5111395676 2 0.4437510408 12.0750800647 3 0.5497554722 14.9596073766 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.009147949004500 @@ 3 2 -459.878175541661335 @@ 3 3 -459.772171110219176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9242 % Double Excitation Contribution (+/-): 0.1980 % / 0.8778 % ||T1||/||T2|| : 9.5891 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 | 25 | | 0.916558 | | 1 3 | 2 1 | 26 | | 0.313249 | | 1 3 | 4 1 | 28 | | -0.208493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.021621 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.030713 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.022595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0125 % Double Excitation Contribution (+/-): 0.1923 % / 0.7952 % ||T1||/||T2|| : 10.0133 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 | 25 | | -0.315276 | | 1 3 | 2 1 | 26 | | 0.882394 | | 1 3 | 3 1 | 27 | | 0.299593 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.021306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9030 % Double Excitation Contribution (+/-): 0.2052 % / 0.8918 % ||T1||/||T2|| : 9.4952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.297508 | | 1 3 | 3 1 | 27 | | 0.939291 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.026853 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020947 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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 0.6074583115 16.5297815066 2 0.6097942341 16.5933451930 3 0.6432313208 17.5032146059 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.714468270928592 @@ 4 2 -459.712132348363582 @@ 4 3 -459.678695261670327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0323 % Double Excitation Contribution : 3.9677 % ||T1||/||T2|| : 4.9197 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 | 19 | | 0.690525 | | 3 2 | 1 1 | 9 | | 0.690526 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057758 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.046755 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.046755 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2101 % Double Excitation Contribution : 3.7899 % ||T1||/||T2|| : 5.0384 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 | 19 | | 0.690171 | | 3 2 | 1 1 | 9 | | -0.690171 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044260 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.044260 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044260 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196173 Printed all double excitations greater than 0.038935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2947 % Double Excitation Contribution : 3.7053 % ||T1||/||T2|| : 5.0979 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 | 20 | | 0.689916 | | 3 2 | 2 1 | 10 | | -0.689916 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.038787 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.038787 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.038787 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.038787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038498 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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 0.5894391280 16.0394545810 2 0.6108408575 16.6218252654 3 0.6163966943 16.7730072737 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.732487454437774 @@ 4 2 -459.711085724929603 @@ 4 3 -459.705529888181729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0794 % Double Excitation Contribution (+/-): 0.1633 % / 0.7573 % ||T1||/||T2|| : 10.3741 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 | 19 | | 0.697450 | | 3 2 | 1 1 | 9 | | 0.697450 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.020648 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.020648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8434 % Double Excitation Contribution (+/-): 0.1738 % / 0.9829 % ||T1||/||T2|| : 9.2444 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 | 19 | | 0.699477 | | 3 2 | 1 1 | 9 | | -0.699477 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027497 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1835 % Double Excitation Contribution (+/-): 0.1275 % / 0.6890 % ||T1||/||T2|| : 11.0216 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 | 20 | | 0.695278 | | 3 2 | 2 1 | 10 | | 0.695278 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.019602 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.019602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018072 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.3219265824586728 Iter. 1: Coupled cluster CC3 energy : -460.3291259448236588 Iter. 2: Coupled cluster CC3 energy : -460.3295099358151674 Iter. 3: Coupled cluster CC3 energy : -460.3295988496368523 Iter. 4: Coupled cluster CC3 energy : -460.3296023519254732 Iter. 5: Coupled cluster CC3 energy : -460.3296017083349057 Iter. 6: Coupled cluster CC3 energy : -460.3296017123172419 CC3 energy converged to within 0.10D-07 is -460.329601712317 Final 2-norm of the CC vector function: 8.05506899D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0987229167 Total RSTAR energy: -460.3219265825 Total CC3 energy: -460.3296017123 +--------------------------------------------+ ! 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: 4491 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= 0.633749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5021669272 13.6646571924 2 0.6055151093 16.4769042850 3 0.6321147626 17.2007176712 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.827434785159653 @@ 1 2 -459.724086602985949 @@ 1 3 -459.697486949670008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5244 % Double Excitation Contribution : 5.4756 % ||T1||/||T2|| : 4.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.938212 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.050529 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.055177 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.069055 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.047243 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.049798 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.052846 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.049798 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.052846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1334 % Double Excitation Contribution : 3.8666 % ||T1||/||T2|| : 4.9862 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 | 43 | | 0.690975 | | 3 3 | 1 1 | 53 | | -0.690975 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056408 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196095 Printed all double excitations greater than 0.039327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6268 % Double Excitation Contribution : 5.3732 % ||T1||/||T2|| : 4.1965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.814429 | | 2 2 | 2 1 | 44 | | -0.325928 | | 3 3 | 2 1 | 54 | | -0.325928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.060393 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.048714 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.048714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.194553 Printed all double excitations greater than 0.046360 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= 0.632115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502168 13.664676 2 0.605516 16.476934 3 0.632116 17.200754 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.697485608158331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5244 % Double Excitation Contribution : 5.4756 % ||T1||/||T2|| : 4.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.938213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.050529 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.055177 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.069055 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.047243 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.049798 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.052846 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.049798 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.052846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1334 % Double Excitation Contribution : 3.8666 % ||T1||/||T2|| : 4.9862 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 | 43 | | 0.690975 | | 3 3 | 1 1 | 53 | | -0.690975 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056408 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196095 Printed all double excitations greater than 0.039327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6268 % Double Excitation Contribution : 5.3732 % ||T1||/||T2|| : 4.1965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.814430 | | 2 2 | 2 1 | 44 | | -0.325929 | | 3 3 | 2 1 | 54 | | -0.325929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.060393 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.048714 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.048714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.194553 Printed all double excitations greater than 0.046360 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= 0.605516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502200 13.665555 2 0.605550 16.477841 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.724052170174446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5339 % Double Excitation Contribution : 5.4661 % ||T1||/||T2|| : 4.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.938271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.050487 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.055094 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.068982 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.047213 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.049751 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.052754 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.049751 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.052754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.194457 Printed all double excitations greater than 0.046759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1387 % Double Excitation Contribution : 3.8613 % ||T1||/||T2|| : 4.9898 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 | 43 | | 0.690995 | | 3 3 | 1 1 | 53 | | -0.690995 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056361 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196101 Printed all double excitations greater than 0.039300 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502318 13.668761 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502318 13.668759 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 -459.827284032610180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5760 % Double Excitation Contribution : 5.4240 % ||T1||/||T2|| : 4.1757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.938504 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.050339 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.054708 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.068723 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.047019 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.049607 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.052370 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.049607 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.052370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.194500 Printed all double excitations greater than 0.046579 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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= 0.574576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4370433747 11.8925551866 2 0.5603272563 15.2472802555 3 0.5737465365 15.6124374438 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.892558337572552 @@ 1 2 -459.769274455979485 @@ 1 3 -459.755855175818397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8286 % Double Excitation Contribution (+/-): 0.2355 % / 0.9358 % ||T1||/||T2|| : 9.1853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.868142 | | 1 1 | 2 2 | 23 | | 0.391734 | | 1 1 | 4 2 | 25 | | -0.240820 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025018 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.022027 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.022027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2584 % Double Excitation Contribution (+/-): 0.2716 % / 0.4700 % ||T1||/||T2|| : 11.5687 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 | 43 | | 0.679365 | | 3 3 | 1 1 | 53 | | 0.679365 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.031993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9621 % Double Excitation Contribution (+/-): 0.2191 % / 0.8188 % ||T1||/||T2|| : 9.7645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.337165 | | 1 1 | 2 2 | 23 | | -0.555522 | | 2 2 | 2 1 | 44 | | 0.493298 | | 3 3 | 2 1 | 54 | | 0.493298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005868 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.010522 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.006406 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | -0.006327 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.006875 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.013654 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.010095 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.004722 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.009856 | | 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.005696 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | 0.006478 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.008105 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004093 | | 1 1 1 1 | 1 6 2 1 | 22 6 | (-) 237 | -0.004425 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.006646 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.010380 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | -0.008365 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.014033 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.005070 | | 1 1 1 1 | 6 2 2 2 | 27 23 | (-) 374 | -0.004231 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.007131 | | 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | -0.006974 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004633 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004506 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005236 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.008490 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.020008 | | 2 1 2 1 | 5 2 1 1 | 47 2 | (-) 1083 | -0.004464 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.004434 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004229 | | 2 1 2 1 | 2 6 1 1 | 44 6 | (-) 952 | 0.004569 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.012275 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017321 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.008859 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005246 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | 0.006118 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.012651 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.006073 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.006378 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005557 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.010322 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004849 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.005532 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.007313 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004343 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.005094 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004181 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.005812 | | 2 1 2 1 | 2 9 1 2 | 44 30 | (+) 976 | -0.004185 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004633 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004506 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005236 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.008490 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.020008 | | 3 1 3 1 | 5 2 1 1 | 57 2 | (-) 1598 | -0.004464 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.004434 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004229 | | 3 1 3 1 | 2 6 1 1 | 54 6 | (-) 1437 | 0.004569 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.012275 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017321 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.008859 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005246 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | 0.006118 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.012651 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.006073 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.006378 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005557 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.010322 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004849 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.005532 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.007313 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004343 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.005094 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004181 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.005812 | | 3 1 3 1 | 2 9 1 2 | 54 30 | (+) 1461 | -0.004185 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.009989 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.005974 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006371 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006371 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.005852 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.004824 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.004824 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.009989 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004849 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.005769 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004480 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.010821 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.014026 | | 1 2 2 1 | 5 1 1 2 | 25 11 | (-) 2264 | -0.004260 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005237 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.004530 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.004148 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.004102 | | 1 2 2 1 | 9 2 1 2 | 29 12 | (-) 2371 | -0.004212 | | 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | -0.006589 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | -0.006022 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004229 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.014026 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.005094 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | 0.004260 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.004148 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.006589 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.004842 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.008174 | | 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | -0.004121 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.004842 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.008174 | | 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | 0.004121 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.007678 | | 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | 0.007678 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004849 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.005769 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004480 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004229 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.014026 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.005094 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | 0.004260 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.004148 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.006589 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.010821 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.014026 | | 1 3 3 1 | 5 1 1 2 | 29 11 | (-) 3405 | 0.004260 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005237 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.004530 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.004148 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.004102 | | 1 3 3 1 | 9 2 1 2 | 33 12 | (-) 3528 | -0.004212 | | 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | 0.006589 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | -0.006022 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.004842 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.008174 | | 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | -0.004121 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.004842 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.008174 | | 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | 0.004121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.004075 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= 0.573747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437043 11.892545 2 0.560327 15.247283 3 0.573746 15.612436 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.755855234484159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8286 % Double Excitation Contribution (+/-): 0.2355 % / 0.9358 % ||T1||/||T2|| : 9.1853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.868143 | | 1 1 | 2 2 | 23 | | 0.391733 | | 1 1 | 4 2 | 25 | | -0.240820 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025018 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.022027 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.022027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2584 % Double Excitation Contribution (+/-): 0.2716 % / 0.4700 % ||T1||/||T2|| : 11.5687 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 | 43 | | 0.679365 | | 3 3 | 1 1 | 53 | | 0.679365 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.031993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9621 % Double Excitation Contribution (+/-): 0.2191 % / 0.8188 % ||T1||/||T2|| : 9.7645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.337163 | | 1 1 | 2 2 | 23 | | -0.555523 | | 2 2 | 2 1 | 44 | | 0.493299 | | 3 3 | 2 1 | 54 | | 0.493299 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005868 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.010522 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.006406 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | -0.006327 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.006875 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.013654 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.010095 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.004722 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.009856 | | 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.005696 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | 0.006478 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.008105 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004093 | | 1 1 1 1 | 1 6 2 1 | 22 6 | (-) 237 | -0.004425 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.006646 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.010380 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | -0.008365 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.014033 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.005070 | | 1 1 1 1 | 6 2 2 2 | 27 23 | (-) 374 | -0.004231 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.007131 | | 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | -0.006974 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004633 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004506 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005236 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.008490 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.020008 | | 2 1 2 1 | 5 2 1 1 | 47 2 | (-) 1083 | -0.004464 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.004434 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004229 | | 2 1 2 1 | 2 6 1 1 | 44 6 | (-) 952 | 0.004569 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.012275 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017321 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.008859 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005246 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | 0.006118 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.012651 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.006073 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.006378 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005557 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.010322 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004849 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.005532 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.007313 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004343 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.005094 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004181 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.005812 | | 2 1 2 1 | 2 9 1 2 | 44 30 | (+) 976 | -0.004185 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004633 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004506 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005236 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.008490 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.020008 | | 3 1 3 1 | 5 2 1 1 | 57 2 | (-) 1598 | -0.004464 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.004434 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004229 | | 3 1 3 1 | 2 6 1 1 | 54 6 | (-) 1437 | 0.004569 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.012275 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017321 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.008859 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005246 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | 0.006118 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.012651 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.006073 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.006378 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005557 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.010322 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004849 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.005532 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.007313 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004343 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.005094 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004181 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.005812 | | 3 1 3 1 | 2 9 1 2 | 54 30 | (+) 1461 | -0.004185 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.009989 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.005974 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006371 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006371 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.005852 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.004824 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.004824 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.009989 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004849 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.005769 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004480 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.010821 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.014026 | | 1 2 2 1 | 5 1 1 2 | 25 11 | (-) 2264 | -0.004260 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005237 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.004530 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.004148 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.004102 | | 1 2 2 1 | 9 2 1 2 | 29 12 | (-) 2371 | -0.004212 | | 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | -0.006589 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | -0.006022 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004229 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.014026 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.005094 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | 0.004260 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.004148 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.006589 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.004842 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.008174 | | 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | -0.004121 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.004842 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.008174 | | 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | 0.004121 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.007678 | | 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | 0.007678 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004849 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.005769 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004480 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004229 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.014026 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.005094 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | 0.004260 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.004148 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.006589 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.010821 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.014026 | | 1 3 3 1 | 5 1 1 2 | 29 11 | (-) 3405 | 0.004260 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005237 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.004530 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.004148 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.004102 | | 1 3 3 1 | 9 2 1 2 | 33 12 | (-) 3528 | -0.004212 | | 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | 0.006589 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | -0.006022 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.004842 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.008174 | | 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | -0.004121 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.004842 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.008174 | | 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | 0.004121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.004075 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= 0.560327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437037 11.892390 2 0.560329 15.247321 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.769272944790487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8286 % Double Excitation Contribution (+/-): 0.2355 % / 0.9358 % ||T1||/||T2|| : 9.1853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.868143 | | 1 1 | 2 2 | 23 | | 0.391733 | | 1 1 | 4 2 | 25 | | -0.240820 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025018 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.022027 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.022027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2584 % Double Excitation Contribution (+/-): 0.2716 % / 0.4700 % ||T1||/||T2|| : 11.5687 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 | 43 | | 0.679365 | | 3 3 | 1 1 | 53 | | 0.679365 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.031993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017224 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437140 11.895185 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437140 11.895186 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.892461657963963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8373 % Double Excitation Contribution (+/-): 0.2336 % / 0.9291 % ||T1||/||T2|| : 9.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.868229 | | 1 1 | 2 2 | 23 | | 0.391674 | | 1 1 | 4 2 | 25 | | -0.240806 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024922 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.021951 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.021951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021566 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.564068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3316219078 9.0238911446 2 0.4702733966 12.7967900796 3 0.5617656213 15.2864201572 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.997979804552813 @@ 2 2 -459.859328315679136 @@ 2 3 -459.767836091014146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0972 % Double Excitation Contribution : 4.9028 % ||T1||/||T2|| : 4.4041 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 | 21 | | 0.932006 | | 1 2 | 2 1 | 22 | | 0.219344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.060024 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.052393 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.069242 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.053354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195036 Printed all double excitations greater than 0.044285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4453 % Double Excitation Contribution : 4.5547 % ||T1||/||T2|| : 4.5777 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 | 21 | | -0.225467 | | 1 2 | 2 1 | 22 | | 0.908621 | | 1 2 | 3 1 | 23 | | 0.233414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.042946 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.071572 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.049339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1359 % Double Excitation Contribution : 4.8641 % ||T1||/||T2|| : 4.4225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.242763 | | 1 2 | 3 1 | 23 | | 0.938600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.088679 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195075 Printed all double excitations greater than 0.044109 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= 0.561766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331624 9.023935 2 0.470275 12.796830 3 0.561767 15.286462 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.767834540926629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0972 % Double Excitation Contribution : 4.9028 % ||T1||/||T2|| : 4.4041 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 | 21 | | 0.932008 | | 1 2 | 2 1 | 22 | | 0.219337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.060024 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.052393 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.069242 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.053354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195036 Printed all double excitations greater than 0.044285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4453 % Double Excitation Contribution : 4.5547 % ||T1||/||T2|| : 4.5777 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 | 21 | | -0.225457 | | 1 2 | 2 1 | 22 | | 0.908623 | | 1 2 | 3 1 | 23 | | 0.233413 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.042946 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.071572 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.049340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1359 % Double Excitation Contribution : 4.8641 % ||T1||/||T2|| : 4.4225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.242758 | | 1 2 | 3 1 | 23 | | 0.938601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.088679 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195075 Printed all double excitations greater than 0.044109 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= 0.470275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331735 9.026969 2 0.470371 12.799447 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.859230670126522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1253 % Double Excitation Contribution : 4.8747 % ||T1||/||T2|| : 4.4175 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 | 21 | | 0.932210 | | 1 2 | 2 1 | 22 | | 0.219159 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.059633 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.052266 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.068923 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.053012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195064 Printed all double excitations greater than 0.044157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4678 % Double Excitation Contribution : 4.5322 % ||T1||/||T2|| : 4.5896 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 | 21 | | -0.225366 | | 1 2 | 2 1 | 22 | | 0.908767 | | 1 2 | 3 1 | 23 | | 0.233414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.042731 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.071308 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.049241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195415 Printed all double excitations greater than 0.042578 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331895 9.031328 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331895 9.031325 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.997706620906627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1634 % Double Excitation Contribution : 4.8366 % ||T1||/||T2|| : 4.4357 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 | 21 | | 0.932467 | | 1 2 | 2 1 | 22 | | 0.218960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.059065 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.052093 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.068502 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.052557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195103 Printed all double excitations greater than 0.043984 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.549755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3110892964 8.4651703686 2 0.4425526546 12.0424703167 3 0.5479449917 14.9103416958 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.018512415893383 @@ 2 2 -459.887049057744036 @@ 2 3 -459.781656720590831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7285 % Double Excitation Contribution (+/-): 0.2398 % / 1.0317 % ||T1||/||T2|| : 8.8118 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 | 21 | | 0.915779 | | 1 2 | 2 1 | 22 | | 0.312660 | | 1 2 | 4 1 | 24 | | -0.208524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.026936 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.034419 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.025127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8383 % Double Excitation Contribution (+/-): 0.2359 % / 0.9258 % ||T1||/||T2|| : 9.2239 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 | 21 | | -0.312956 | | 1 2 | 2 1 | 22 | | 0.882957 | | 1 2 | 3 1 | 23 | | 0.297930 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.023418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6963 % Double Excitation Contribution (+/-): 0.2486 % / 1.0551 % ||T1||/||T2|| : 8.7009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.297258 | | 1 2 | 3 1 | 23 | | 0.938365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.023120 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.031993 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.030108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022836 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= 0.547945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311089 8.465151 2 0.442552 12.042452 3 0.547944 14.910328 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.781657240276502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7285 % Double Excitation Contribution (+/-): 0.2398 % / 1.0317 % ||T1||/||T2|| : 8.8118 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 | 21 | | 0.915782 | | 1 2 | 2 1 | 22 | | 0.312651 | | 1 2 | 4 1 | 24 | | -0.208524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.026936 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.034420 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.025127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8383 % Double Excitation Contribution (+/-): 0.2358 % / 0.9258 % ||T1||/||T2|| : 9.2240 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 | 21 | | -0.312945 | | 1 2 | 2 1 | 22 | | 0.882961 | | 1 2 | 3 1 | 23 | | 0.297928 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.023418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6963 % Double Excitation Contribution (+/-): 0.2486 % / 1.0551 % ||T1||/||T2|| : 8.7009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.297254 | | 1 2 | 3 1 | 23 | | 0.938366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.023119 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.031993 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.030108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022836 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= 0.442552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311193 8.468006 2 0.442636 12.044739 Converged root to diff. -0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.886965702621296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7369 % Double Excitation Contribution (+/-): 0.2379 % / 1.0251 % ||T1||/||T2|| : 8.8415 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 | 21 | | 0.915889 | | 1 2 | 2 1 | 22 | | 0.312509 | | 1 2 | 4 1 | 24 | | -0.208479 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.026735 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.034235 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.024953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8460 % Double Excitation Contribution (+/-): 0.2338 % / 0.9202 % ||T1||/||T2|| : 9.2549 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 | 21 | | -0.312868 | | 1 2 | 2 1 | 22 | | 0.883031 | | 1 2 | 3 1 | 23 | | 0.297925 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.023324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021485 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311318 8.471404 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311318 8.471405 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.018283311231585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7463 % Double Excitation Contribution (+/-): 0.2359 % / 1.0178 % ||T1||/||T2|| : 8.8750 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 | 21 | | 0.916001 | | 1 2 | 2 1 | 22 | | 0.312362 | | 1 2 | 4 1 | 24 | | -0.208440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.026501 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.034032 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.024763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022394 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.564068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3316219078 9.0238911446 2 0.4702733966 12.7967900796 3 0.5617656213 15.2864201572 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.997979804552813 @@ 3 2 -459.859328315679136 @@ 3 3 -459.767836091014146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0972 % Double Excitation Contribution : 4.9028 % ||T1||/||T2|| : 4.4041 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 | 25 | | 0.932006 | | 1 3 | 2 1 | 26 | | 0.219344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.052393 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.053354 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.069242 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.060024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195036 Printed all double excitations greater than 0.044285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4453 % Double Excitation Contribution : 4.5547 % ||T1||/||T2|| : 4.5777 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 | 25 | | -0.225467 | | 1 3 | 2 1 | 26 | | 0.908621 | | 1 3 | 3 1 | 27 | | 0.233414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.042946 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.049339 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.071572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1359 % Double Excitation Contribution : 4.8641 % ||T1||/||T2|| : 4.4225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.242763 | | 1 3 | 3 1 | 27 | | 0.938600 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058379 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.088679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195075 Printed all double excitations greater than 0.044109 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= 0.561766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331624 9.023935 2 0.470275 12.796830 3 0.561767 15.286462 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.767834540926629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0972 % Double Excitation Contribution : 4.9028 % ||T1||/||T2|| : 4.4041 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 | 25 | | 0.932008 | | 1 3 | 2 1 | 26 | | 0.219337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.052393 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.053354 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.069242 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.060024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195036 Printed all double excitations greater than 0.044285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4453 % Double Excitation Contribution : 4.5547 % ||T1||/||T2|| : 4.5777 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 | 25 | | -0.225457 | | 1 3 | 2 1 | 26 | | 0.908623 | | 1 3 | 3 1 | 27 | | 0.233413 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.042946 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.049340 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.071572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1359 % Double Excitation Contribution : 4.8641 % ||T1||/||T2|| : 4.4225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.242758 | | 1 3 | 3 1 | 27 | | 0.938601 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058379 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.088679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195075 Printed all double excitations greater than 0.044109 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= 0.470275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331735 9.026969 2 0.470371 12.799447 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.859230670126522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1253 % Double Excitation Contribution : 4.8747 % ||T1||/||T2|| : 4.4175 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 | 25 | | 0.932210 | | 1 3 | 2 1 | 26 | | 0.219159 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.052266 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.053012 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.068923 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.059633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195064 Printed all double excitations greater than 0.044157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4678 % Double Excitation Contribution : 4.5322 % ||T1||/||T2|| : 4.5896 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 | 25 | | -0.225366 | | 1 3 | 2 1 | 26 | | 0.908767 | | 1 3 | 3 1 | 27 | | 0.233414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.042731 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.049241 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.071308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195415 Printed all double excitations greater than 0.042578 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331895 9.031328 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331895 9.031325 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.997706620906627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1634 % Double Excitation Contribution : 4.8366 % ||T1||/||T2|| : 4.4357 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 | 25 | | 0.932467 | | 1 3 | 2 1 | 26 | | 0.218960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.052093 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.052557 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.068502 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.059065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195103 Printed all double excitations greater than 0.043984 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.549755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3110892964 8.4651703686 2 0.4425526546 12.0424703167 3 0.5479449917 14.9103416958 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.018512415893383 @@ 3 2 -459.887049057743980 @@ 3 3 -459.781656720590831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7285 % Double Excitation Contribution (+/-): 0.2398 % / 1.0317 % ||T1||/||T2|| : 8.8118 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 | 25 | | 0.915779 | | 1 3 | 2 1 | 26 | | 0.312660 | | 1 3 | 4 1 | 28 | | -0.208524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.025127 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.034419 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.026936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8383 % Double Excitation Contribution (+/-): 0.2359 % / 0.9258 % ||T1||/||T2|| : 9.2239 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 | 25 | | -0.312956 | | 1 3 | 2 1 | 26 | | 0.882957 | | 1 3 | 3 1 | 27 | | 0.297930 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.023418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6963 % Double Excitation Contribution (+/-): 0.2486 % / 1.0551 % ||T1||/||T2|| : 8.7009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.297258 | | 1 3 | 3 1 | 27 | | 0.938365 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.023120 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.030108 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.031993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022836 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= 0.547945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311089 8.465151 2 0.442552 12.042452 3 0.547944 14.910328 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.781657240276502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7285 % Double Excitation Contribution (+/-): 0.2398 % / 1.0317 % ||T1||/||T2|| : 8.8118 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 | 25 | | 0.915782 | | 1 3 | 2 1 | 26 | | 0.312651 | | 1 3 | 4 1 | 28 | | -0.208524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.025127 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.034420 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.026936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8383 % Double Excitation Contribution (+/-): 0.2358 % / 0.9258 % ||T1||/||T2|| : 9.2240 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 | 25 | | -0.312945 | | 1 3 | 2 1 | 26 | | 0.882961 | | 1 3 | 3 1 | 27 | | 0.297928 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.023418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6963 % Double Excitation Contribution (+/-): 0.2486 % / 1.0551 % ||T1||/||T2|| : 8.7009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.297254 | | 1 3 | 3 1 | 27 | | 0.938366 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.023119 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.030108 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.031993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022836 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= 0.442552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311193 8.468006 2 0.442636 12.044739 Converged root to diff. -0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.886965702621296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7369 % Double Excitation Contribution (+/-): 0.2379 % / 1.0251 % ||T1||/||T2|| : 8.8415 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 | 25 | | 0.915889 | | 1 3 | 2 1 | 26 | | 0.312509 | | 1 3 | 4 1 | 28 | | -0.208479 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.024953 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.034235 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.026735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8460 % Double Excitation Contribution (+/-): 0.2338 % / 0.9202 % ||T1||/||T2|| : 9.2549 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 | 25 | | -0.312868 | | 1 3 | 2 1 | 26 | | 0.883031 | | 1 3 | 3 1 | 27 | | 0.297925 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.023324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021485 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311318 8.471404 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311318 8.471405 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.018283311231585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7463 % Double Excitation Contribution (+/-): 0.2359 % / 1.0178 % ||T1||/||T2|| : 8.8750 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 | 25 | | 0.916001 | | 1 3 | 2 1 | 26 | | 0.312362 | | 1 3 | 4 1 | 28 | | -0.208440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.024763 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.034032 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.026501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022394 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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= 0.643231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6055040776 16.4766040970 2 0.6079517783 16.5432094215 3 0.6424038781 17.4806987440 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.724097634691020 @@ 4 2 -459.721649933979450 @@ 4 3 -459.687197834253254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4031 % Double Excitation Contribution : 4.5969 % ||T1||/||T2|| : 4.5556 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 | 19 | | 0.688346 | | 3 2 | 1 1 | 9 | | 0.688346 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060849 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051572 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051572 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195349 Printed all double excitations greater than 0.042881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6277 % Double Excitation Contribution : 4.3723 % ||T1||/||T2|| : 4.6767 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 | 19 | | 0.688210 | | 3 2 | 1 1 | 9 | | -0.688210 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049095 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049095 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049095 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195579 Printed all double excitations greater than 0.041820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9060 % Double Excitation Contribution : 4.0940 % ||T1||/||T2|| : 4.8400 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 | 20 | | 0.688635 | | 3 2 | 2 1 | 10 | | -0.688635 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.040622 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.040622 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.040622 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.040622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195863 Printed all double excitations greater than 0.040467 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= 0.642404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605505 16.476624 2 0.607952 16.543225 3 0.642405 17.480716 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.687197194296402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4031 % Double Excitation Contribution : 4.5969 % ||T1||/||T2|| : 4.5556 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 | 19 | | 0.688346 | | 3 2 | 1 1 | 9 | | 0.688346 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060849 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051572 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051572 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195349 Printed all double excitations greater than 0.042881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6277 % Double Excitation Contribution : 4.3723 % ||T1||/||T2|| : 4.6767 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 | 19 | | 0.688210 | | 3 2 | 1 1 | 9 | | -0.688210 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049095 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049095 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049095 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195579 Printed all double excitations greater than 0.041820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9060 % Double Excitation Contribution : 4.0940 % ||T1||/||T2|| : 4.8400 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 | 20 | | 0.688635 | | 3 2 | 2 1 | 10 | | -0.688635 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.040622 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.040622 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.040622 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.040622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195863 Printed all double excitations greater than 0.040467 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= 0.607952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605547 16.477776 2 0.607987 16.544179 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.721614311526878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4112 % Double Excitation Contribution : 4.5888 % ||T1||/||T2|| : 4.5598 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 | 19 | | 0.688375 | | 3 2 | 1 1 | 9 | | 0.688375 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060797 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051506 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051506 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195357 Printed all double excitations greater than 0.042843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6347 % Double Excitation Contribution : 4.3653 % ||T1||/||T2|| : 4.6806 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 | 19 | | 0.688235 | | 3 2 | 1 1 | 9 | | -0.688235 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049038 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049038 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049038 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195586 Printed all double excitations greater than 0.041787 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605549 16.477832 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.724052503460882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4112 % Double Excitation Contribution : 4.5888 % ||T1||/||T2|| : 4.5598 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 | 19 | | 0.688375 | | 3 2 | 1 1 | 9 | | 0.688375 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060797 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051506 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051506 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195357 Printed all double excitations greater than 0.042843 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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= 0.616397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5879156180 15.9979977642 2 0.6093199312 16.5804387539 3 0.6160071594 16.7624074892 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.741686094325416 @@ 4 2 -459.720281781147207 @@ 4 3 -459.713594552964366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9338 % Double Excitation Contribution (+/-): 0.1889 % / 0.8774 % ||T1||/||T2|| : 9.6327 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 | 19 | | 0.697528 | | 3 2 | 1 1 | 9 | | 0.697528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023085 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6350 % Double Excitation Contribution (+/-): 0.2110 % / 1.1540 % ||T1||/||T2|| : 8.5006 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 | 19 | | 0.698793 | | 3 2 | 1 1 | 9 | | -0.698793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029219 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0865 % Double Excitation Contribution (+/-): 0.1462 % / 0.7674 % ||T1||/||T2|| : 10.4147 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 | 20 | | 0.695106 | | 3 2 | 2 1 | 10 | | 0.695106 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.020550 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.020550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019116 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= 0.616007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587916 15.997998 2 0.609320 16.580438 3 0.616007 16.762410 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.713594450630637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9338 % Double Excitation Contribution (+/-): 0.1889 % / 0.8774 % ||T1||/||T2|| : 9.6327 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 | 19 | | 0.697528 | | 3 2 | 1 1 | 9 | | 0.697528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023085 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6350 % Double Excitation Contribution (+/-): 0.2110 % / 1.1540 % ||T1||/||T2|| : 8.5006 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 | 19 | | 0.698793 | | 3 2 | 1 1 | 9 | | -0.698793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029219 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0865 % Double Excitation Contribution (+/-): 0.1462 % / 0.7674 % ||T1||/||T2|| : 10.4147 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 | 20 | | 0.695106 | | 3 2 | 2 1 | 10 | | 0.695106 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.020550 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.020550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019116 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= 0.609320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587916 15.998005 2 0.609320 16.580429 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.720282125421249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9338 % Double Excitation Contribution (+/-): 0.1889 % / 0.8774 % ||T1||/||T2|| : 9.6327 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 | 19 | | 0.697528 | | 3 2 | 1 1 | 9 | | 0.697528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023085 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6350 % Double Excitation Contribution (+/-): 0.2110 % / 1.1540 % ||T1||/||T2|| : 8.5006 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 | 19 | | 0.698793 | | 3 2 | 1 1 | 9 | | -0.698793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029219 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023367 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587941 15.998699 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.741660315477986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9351 % Double Excitation Contribution (+/-): 0.1886 % / 0.8763 % ||T1||/||T2|| : 9.6389 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 | 19 | | 0.697534 | | 3 2 | 1 1 | 9 | | 0.697534 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023062 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020639 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0987229167 Total MP2 energy: -460.3021460379 Total CC2 energy: -460.3026704177 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5089516 | 13.84928 | 111701.961 | 96.88 | | ^1A1 | 2 | 0.6128128 | 16.67548 | 134496.853 | 97.88 | | ^1A1 | 3 | 0.6407464 | 17.43560 | 140627.582 | 97.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4417963 | 12.02189 | 96963.087 | 99.29 | | ^3A1 | 2 | 0.5628775 | 15.31667 | 123537.321 | 99.53 | | ^3A1 | 3 | 0.5782129 | 15.73397 | 126903.073 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3370365 | 9.17123 | 73970.967 | 97.02 | | ^1B1 | 2 | 0.4761701 | 12.95725 | 104507.255 | 97.25 | | ^1B1 | 3 | 0.5692335 | 15.48963 | 124932.320 | 97.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3149791 | 8.57102 | 69129.917 | 99.17 | | ^3B1 | 2 | 0.4464226 | 12.14778 | 97978.432 | 99.24 | | ^3B1 | 3 | 0.5537295 | 15.06775 | 121529.576 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3370365 | 9.17123 | 73970.967 | 97.02 | | ^1B2 | 2 | 0.4761701 | 12.95725 | 104507.255 | 97.25 | | ^1B2 | 3 | 0.5692335 | 15.48963 | 124932.320 | 97.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3149791 | 8.57102 | 69129.917 | 99.17 | | ^3B2 | 2 | 0.4464226 | 12.14778 | 97978.432 | 99.24 | | ^3B2 | 3 | 0.5537295 | 15.06775 | 121529.576 | 99.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6128130 | 16.67549 | 134496.896 | 97.47 | | ^1A2 | 2 | 0.6155388 | 16.74966 | 135095.143 | 97.60 | | ^1A2 | 3 | 0.6507426 | 17.70761 | 142821.498 | 97.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5929278 | 16.13439 | 130132.618 | 99.34 | | ^3A2 | 2 | 0.6172829 | 16.79712 | 135477.934 | 99.24 | | ^3A2 | 3 | 0.6208294 | 16.89363 | 136256.299 | 99.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7937188297 2 ^1A1 -459.6898576596 3 ^1A1 -459.6619240025 1 ^3A1 -459.8608740810 2 ^3A1 -459.7397929625 3 ^3A1 -459.7244574678 1 ^1B1 -459.9656338886 2 ^1B1 -459.8265003254 3 ^1B1 -459.7334368776 1 ^3B1 -459.9876913355 2 ^3B1 -459.8562478297 3 ^3B1 -459.7489409220 1 ^1B2 -459.9656338886 2 ^1B2 -459.8265003254 3 ^1B2 -459.7334368776 1 ^3B2 -459.9876913355 2 ^3B2 -459.8562478297 3 ^3B2 -459.7489409220 1 ^1A2 -459.6898574627 2 ^1A2 -459.6871316512 3 ^1A2 -459.6519277874 1 ^3A2 -459.7097425753 2 ^3A2 -459.6853875240 3 ^3A2 -459.6818410330 Total SCF energy: -460.0987229167 Total RSTAR energy: -460.3026704177 Total CCSD energy: -460.3219265825 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5045692 | 13.73003 | 110740.141 | 95.46 | | ^1A1 | 2 | 0.6074583 | 16.52978 | 133321.687 | 96.67 | | ^1A1 | 3 | 0.6337492 | 17.24519 | 139091.872 | 95.42 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4378526 | 11.91458 | 96097.537 | 99.00 | | ^3A1 | 2 | 0.5611271 | 15.26905 | 123153.165 | 99.35 | | ^3A1 | 3 | 0.5745758 | 15.63500 | 126104.800 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3341059 | 9.09148 | 73327.768 | 95.84 | | ^1B1 | 2 | 0.4721009 | 12.84652 | 103614.165 | 96.05 | | ^1B1 | 3 | 0.5640681 | 15.34907 | 123798.634 | 95.82 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3127786 | 8.51114 | 68646.975 | 98.92 | | ^3B1 | 2 | 0.4437510 | 12.07508 | 97392.095 | 99.01 | | ^3B1 | 3 | 0.5497555 | 14.95961 | 120657.378 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3341059 | 9.09148 | 73327.768 | 95.84 | | ^1B2 | 2 | 0.4721009 | 12.84652 | 103614.165 | 96.05 | | ^1B2 | 3 | 0.5640681 | 15.34907 | 123798.634 | 95.82 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3127786 | 8.51114 | 68646.975 | 98.92 | | ^3B2 | 2 | 0.4437510 | 12.07508 | 97392.095 | 99.01 | | ^3B2 | 3 | 0.5497555 | 14.95961 | 120657.378 | 98.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6074583 | 16.52978 | 133321.688 | 96.03 | | ^1A2 | 2 | 0.6097942 | 16.59335 | 133834.364 | 96.21 | | ^1A2 | 3 | 0.6432313 | 17.50321 | 141172.956 | 96.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5894391 | 16.03945 | 129366.934 | 99.08 | | ^3A2 | 2 | 0.6108409 | 16.62183 | 134064.071 | 98.84 | | ^3A2 | 3 | 0.6163967 | 16.77301 | 135283.436 | 99.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8173573679 2 ^1A1 -459.7144682759 3 ^1A1 -459.6881773751 1 ^3A1 -459.8840739834 2 ^3A1 -459.7607994685 3 ^3A1 -459.7473508297 1 ^1B1 -459.9878206844 2 ^1B1 -459.8498257055 3 ^1B1 -459.7578584987 1 ^3B1 -460.0091479490 2 ^3B1 -459.8781755417 3 ^3B1 -459.7721711102 1 ^1B2 -459.9878206844 2 ^1B2 -459.8498257055 3 ^1B2 -459.7578584987 1 ^3B2 -460.0091479490 2 ^3B2 -459.8781755417 3 ^3B2 -459.7721711102 1 ^1A2 -459.7144682709 2 ^1A2 -459.7121323484 3 ^1A2 -459.6786952617 1 ^3A2 -459.7324874544 2 ^3A2 -459.7110857249 3 ^3A2 -459.7055298882 Total SCF energy: -460.0987229167 Total RSTAR energy: -460.3219265825 Total CC3 energy: -460.3296017123 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5023177 | 13.66876 | 110245.987 | 94.58 | | ^1A1 | 2 | 0.6055495 | 16.47784 | 132902.761 | 96.14 | | ^1A1 | 3 | 0.6321161 | 17.20075 | 138733.448 | 94.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4371401 | 11.89519 | 95941.151 | 98.84 | | ^3A1 | 2 | 0.5603288 | 15.24732 | 122977.949 | 99.26 | | ^3A1 | 3 | 0.5737465 | 15.61244 | 125922.796 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3318951 | 9.03132 | 72842.552 | 95.16 | | ^1B1 | 2 | 0.4703710 | 12.79945 | 103234.510 | 95.47 | | ^1B1 | 3 | 0.5617672 | 15.28646 | 123293.642 | 95.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3113184 | 8.47140 | 68326.491 | 98.75 | | ^3B1 | 2 | 0.4426360 | 12.04474 | 97147.374 | 98.85 | | ^3B1 | 3 | 0.5479445 | 14.91033 | 120259.910 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3318951 | 9.03132 | 72842.552 | 95.16 | | ^1B2 | 2 | 0.4703710 | 12.79945 | 103234.510 | 95.47 | | ^1B2 | 3 | 0.5617672 | 15.28646 | 123293.642 | 95.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3113184 | 8.47140 | 68326.491 | 98.75 | | ^3B2 | 2 | 0.4426360 | 12.04474 | 97147.374 | 98.85 | | ^3B2 | 3 | 0.5479445 | 14.91033 | 120259.910 | 98.70 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6055492 | 16.47783 | 132902.688 | 95.41 | | ^1A2 | 2 | 0.6079874 | 16.54418 | 133437.809 | 95.63 | | ^1A2 | 3 | 0.6424045 | 17.48072 | 140991.493 | 95.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5879414 | 15.99870 | 129038.220 | 98.94 | | ^3A2 | 2 | 0.6093196 | 16.58043 | 133730.190 | 98.63 | | ^3A2 | 3 | 0.6160073 | 16.76241 | 135197.965 | 99.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8272840326 2 ^1A1 -459.7240521702 3 ^1A1 -459.6974856082 1 ^3A1 -459.8924616580 2 ^3A1 -459.7692729448 3 ^3A1 -459.7558552345 1 ^1B1 -459.9977066209 2 ^1B1 -459.8592306701 3 ^1B1 -459.7678345409 1 ^3B1 -460.0182833112 2 ^3B1 -459.8869657026 3 ^3B1 -459.7816572403 1 ^1B2 -459.9977066209 2 ^1B2 -459.8592306701 3 ^1B2 -459.7678345409 1 ^3B2 -460.0182833112 2 ^3B2 -459.8869657026 3 ^3B2 -459.7816572403 1 ^1A2 -459.7240525035 2 ^1A2 -459.7216143115 3 ^1A2 -459.6871971943 1 ^3A2 -459.7416603155 2 ^3A2 -459.7202821254 3 ^3A2 -459.7135944506 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 828.689 228.464 Date and time (Linux) : Thu Jan 16 08:38:21 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 49 seconds Total wall time used in DALTON: 3 minutes 49 seconds Date and time (Linux) : Thu Jan 16 08:38:21 2020 Host name : nazare094.cluster