************************************************************************ *************** 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 08:35:01 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 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.06443056 Isotope 1 1 : 0.00000000 0.00000000 -2.23556944 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 -2.2355694403 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0644305597 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.451120 0.000000 1.000000 0.000000 IC 1.451120 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 348268.19 MHz ( 11.616976 cm-1) @ Nuclear repulsion energy : 7.391304347826 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 -1.14024993 -2.89822604 -9.66744146 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 -104.884373 -10.689213 -8.073058 -2.504911 -0.694793 -0.278005 -0.222224 -0.110989 -0.018582 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 08:35:01 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 -460.002522876 1.41D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003320 @ MULPOP H 0.16; Cl -0.16; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.098126214 2.87D-01 -9.56D-02 5 2 2 0 Virial theorem: -V/T = 1.999108 @ MULPOP H 0.13; Cl -0.13; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.104546826 7.84D-02 -6.42D-03 5 2 2 0 Virial theorem: -V/T = 2.000091 @ MULPOP H 0.13; Cl -0.13; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.105221417 2.03D-02 -6.75D-04 5 2 2 0 Virial theorem: -V/T = 1.999831 @ MULPOP H 0.14; Cl -0.14; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.105296001 3.72D-03 -7.46D-05 5 2 2 0 Virial theorem: -V/T = 1.999855 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 6 -460.105298426 8.59D-04 -2.43D-06 5 2 2 0 Virial theorem: -V/T = 1.999856 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 7 -460.105298524 2.19D-04 -9.78D-08 5 2 2 0 Virial theorem: -V/T = 1.999858 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 8 -460.105298532 4.45D-05 -8.10D-09 5 2 2 0 Virial theorem: -V/T = 1.999858 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 9 -460.105298532 3.24D-06 -2.67D-10 5 2 2 0 Virial theorem: -V/T = 1.999858 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 10 -460.105298532 5.11D-07 -9.09D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.105298532487 5.11D-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 -104.84651524 -10.57221717 -8.03960187 -1.12778980 -0.63621483 0.13053875 0.31247758 0.38223764 0.56301053 0.65669844 0.93074469 1.43949985 1.53142919 1.71106438 2.09458069 2.23572350 2.32899853 2.33358915 3.23341564 3.62047677 4.15989177 4.55418654 4.98446896 5.13683555 6.53599808 2 B1 -8.03708082 -0.47731626 0.43244200 0.56672535 1.09718331 1.73152692 2.18694488 2.40622597 2.62524797 3.96544534 4.32921190 4.53946607 3 B2 -8.03708082 -0.47731626 0.43244200 0.56672535 1.09718331 1.73152692 2.18694488 2.40622597 2.62524797 3.96544534 4.32921190 4.53946607 4 A2 0.65669844 2.23572350 2.33358915 3.62047677 E(LUMO) : 0.13053875 au (symmetry 1) - E(HOMO) : -0.47731626 au (symmetry 3) ------------------------------------------ gap : 0.60785501 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.114 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.105298532487 @ Nuclear repulsion: 7.391304347826 @ Electronic energy: -467.496602880313 @ Final gradient norm: 0.000000510582 Date and time (Linux) : Thu Jan 16 08:35:01 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 -0.0014 -0.0019 0.4158 0.6528 -0.3682 -0.0252 2 H :s 0.0000 0.0013 0.0023 -0.1058 -0.0502 0.1784 1.6134 3 H :s 0.0000 0.0001 0.0006 -0.1448 -0.1830 -2.0171 -0.5942 4 H :pz -0.0000 0.0000 0.0001 0.0132 0.0136 0.0106 0.0147 5 H :pz -0.0000 0.0004 0.0008 0.0174 0.0237 -0.1177 -0.0374 6 H :dxx -0.0000 -0.0000 -0.0000 0.0005 -0.0020 -0.0145 -0.0684 7 H :dyy -0.0000 -0.0000 -0.0000 0.0005 -0.0020 -0.0145 -0.0684 8 H :dzz 0.0000 0.0002 0.0002 0.0033 0.0012 -0.0314 -0.0625 9 Cl :s 1.0000 0.0007 0.0001 -0.0019 0.0002 -0.0158 0.0072 10 Cl :s -0.0001 -0.9949 0.0039 -0.0203 -0.0062 -0.0929 0.0312 11 Cl :s -0.0005 0.0102 -0.0031 0.8807 -0.3194 0.0916 -0.0179 12 Cl :s 0.0000 -0.0050 -0.0009 0.0056 0.0095 -0.1860 0.1852 13 Cl :s 0.0002 0.0029 0.0009 -0.0279 -0.1737 2.1095 -1.0904 14 Cl :pz -0.0000 0.0046 1.0066 0.0195 0.0401 0.1443 -0.2388 15 Cl :pz 0.0001 0.0030 0.0251 -0.0709 -0.6731 0.1470 -0.6934 16 Cl :pz 0.0000 -0.0003 -0.0087 -0.0167 -0.0401 -0.2236 0.3498 17 Cl :pz -0.0000 -0.0014 -0.0112 0.0157 0.0561 -1.1155 1.2658 18 Cl :dxx 0.0001 -0.0010 0.0005 -0.0014 -0.0103 -0.0135 -0.0066 19 Cl :dyy 0.0001 -0.0010 0.0005 -0.0014 -0.0103 -0.0135 -0.0066 20 Cl :dzz 0.0001 -0.0016 -0.0001 0.0143 0.0281 -0.0329 0.1036 21 Cl :dxx 0.0000 -0.0021 0.0001 0.0015 -0.0007 -0.1629 0.0951 22 Cl :dyy 0.0000 -0.0021 0.0001 0.0015 -0.0007 -0.1629 0.0951 23 Cl :dzz 0.0000 -0.0020 -0.0003 0.0091 0.0300 -0.1181 0.2347 24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0007 0.0011 -0.0254 0.0474 25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0007 0.0011 -0.0254 0.0474 26 Cl :fzzz -0.0000 -0.0001 -0.0017 -0.0031 -0.0067 -0.0386 0.0372 Orbital 8 9 10 11 12 13 14 1 H :s 0.0704 0.3950 0.0000 -0.7643 1.1264 2.2626 4.3913 2 H :s -0.1544 -0.4834 -0.0000 2.2371 2.5245 0.6537 -5.9776 3 H :s 0.6676 -2.8401 -0.0000 0.0410 -0.2961 0.7868 -1.9742 4 H :pz 0.0097 -0.0270 -0.0000 0.0526 -0.0198 -0.0438 0.0811 5 H :pz -0.1270 -0.6822 -0.0000 -0.4793 2.2197 2.2785 -1.4438 6 H :dxx -0.0010 0.0096 -0.0038 -0.0790 0.0407 0.1101 0.3103 7 H :dyy -0.0010 0.0096 0.0038 -0.0790 0.0407 0.1101 0.3103 8 H :dzz 0.0005 -0.0766 -0.0000 -0.0579 0.1541 0.2041 0.2218 9 Cl :s 0.0272 -0.0459 0.0000 0.0108 0.1056 -0.1634 0.0750 10 Cl :s 0.0959 -0.2609 0.0000 0.0359 0.9972 -1.3388 0.5691 11 Cl :s 0.4048 -0.7649 0.0000 -0.0152 2.9186 -3.6098 1.3457 12 Cl :s 1.3550 -1.2211 -0.0000 0.4836 -2.2228 1.6819 -0.4603 13 Cl :s -6.1287 7.6034 0.0000 -2.2543 3.4209 -5.3420 2.0833 14 Cl :pz 0.5052 0.7878 -0.0000 -0.3681 0.9711 1.2537 1.8113 15 Cl :pz 2.1459 3.3136 -0.0000 -1.1985 3.8391 4.5967 5.6152 16 Cl :pz -0.7150 -1.1477 0.0000 0.5248 -1.0371 -1.5357 -3.0720 17 Cl :pz -1.2455 -3.6386 0.0000 1.3670 -0.7361 -0.5487 -3.4411 18 Cl :dxx 0.2090 -0.1767 -0.0815 0.1288 -0.4146 0.2948 -0.1364 19 Cl :dyy 0.2090 -0.1767 0.0815 0.1288 -0.4146 0.2948 -0.1364 20 Cl :dzz 0.2236 -0.1395 -0.0000 -0.0306 -0.3727 0.2920 0.0434 21 Cl :dxx 0.9792 -1.0196 -0.4464 0.6306 -1.3752 1.4819 -0.3498 22 Cl :dyy 0.9792 -1.0196 0.4464 0.6306 -1.3752 1.4819 -0.3498 23 Cl :dzz 1.0868 -0.6097 -0.0000 -0.1816 -2.7523 0.1903 -0.0665 24 Cl :fxxz -0.0818 -0.1219 0.0041 0.0610 -0.0197 -0.0845 -0.3437 25 Cl :fyyz -0.0818 -0.1219 -0.0041 0.0610 -0.0197 -0.0845 -0.3437 26 Cl :fzzz -0.0859 -0.1827 -0.0000 0.0580 0.0562 -0.0467 -0.5118 Orbital 15 1 H :s -4.6042 2 H :s 10.2183 3 H :s 0.8834 4 H :pz -0.0833 5 H :pz 3.3287 6 H :dxx -0.2992 7 H :dyy -0.2992 8 H :dzz -0.3335 9 Cl :s -0.0836 10 Cl :s -0.5432 11 Cl :s -1.0327 12 Cl :s -1.0926 13 Cl :s 2.1028 14 Cl :pz 5.9568 15 Cl :pz 19.7721 16 Cl :pz -8.4898 17 Cl :pz -7.2227 18 Cl :dxx -0.0605 19 Cl :dyy -0.0605 20 Cl :dzz -0.2061 21 Cl :dxx -0.5988 22 Cl :dyy -0.5988 23 Cl :dzz -2.1662 24 Cl :fxxz -0.7770 25 Cl :fyyz -0.7770 26 Cl :fzzz -0.8074 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0067 -0.0061 0.0335 -0.1014 0.0008 0.1274 2 H :px 0.0000 -0.0258 0.0211 -0.4761 1.3885 -0.1322 0.1003 3 H :dxz 0.0001 -0.0035 0.0006 0.0027 0.0333 -0.0166 0.1548 4 Cl :px -1.0058 0.0109 1.2861 0.0840 -0.1414 3.9002 -0.0060 5 Cl :px -0.0183 -0.9350 5.0534 0.3594 -0.5768 12.3267 -0.0556 6 Cl :px 0.0083 -0.0148 -1.8022 -0.1149 0.1870 -6.0185 0.0021 7 Cl :px 0.0087 -0.0406 -3.3980 -0.0004 -0.1914 -5.4104 -0.0018 8 Cl :dxz 0.0005 0.0063 -0.0078 0.1572 0.1103 0.0050 -1.0972 9 Cl :dxz -0.0002 0.0111 0.0049 0.6035 0.9582 -0.0806 0.9126 10 Cl :fxxx 0.0014 -0.0009 -0.2011 -0.0133 0.0142 -0.7107 -0.0540 11 Cl :fxyy 0.0014 -0.0009 -0.2011 -0.0133 0.0142 -0.7107 -0.0540 12 Cl :fxzz 0.0013 -0.0055 -0.1990 -0.0082 0.0063 -0.7268 0.1859 Orbital 8 9 10 11 12 1 H :px -0.0000 0.1523 1.2757 -0.1246 0.1870 2 H :px -0.0000 -0.7685 -0.8521 0.4833 0.6725 3 H :dxz 0.0000 0.0415 -0.1665 0.5501 1.2301 4 Cl :px 0.0000 0.2672 -0.4378 -2.8231 0.9590 5 Cl :px 0.0000 0.8354 -1.7763 -11.5867 4.1887 6 Cl :px -0.0000 -0.4121 0.5910 3.5864 -1.1484 7 Cl :px -0.0000 -0.1342 0.9002 4.5986 -1.7846 8 Cl :dxz -0.0000 0.5884 0.0660 0.0698 0.2140 9 Cl :dxz 0.0000 -0.7776 -0.1888 0.3232 0.5904 10 Cl :fxxx -0.2041 -0.1872 0.1846 1.0101 -0.3337 11 Cl :fxyy 0.6124 -0.1872 0.1846 1.0101 -0.3337 12 Cl :fxzz -0.0000 0.5734 0.0411 0.7397 -0.9464 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0067 -0.0061 0.0335 -0.1014 0.0008 0.1274 2 H :py 0.0000 -0.0258 0.0211 -0.4761 1.3885 -0.1322 0.1003 3 H :dyz 0.0001 -0.0035 0.0006 0.0027 0.0333 -0.0166 0.1548 4 Cl :py -1.0058 0.0109 1.2861 0.0840 -0.1414 3.9002 -0.0060 5 Cl :py -0.0183 -0.9350 5.0534 0.3594 -0.5768 12.3267 -0.0556 6 Cl :py 0.0083 -0.0148 -1.8022 -0.1149 0.1870 -6.0185 0.0021 7 Cl :py 0.0087 -0.0406 -3.3980 -0.0004 -0.1914 -5.4104 -0.0018 8 Cl :dyz 0.0005 0.0063 -0.0078 0.1572 0.1103 0.0050 -1.0972 9 Cl :dyz -0.0002 0.0111 0.0049 0.6035 0.9582 -0.0806 0.9126 10 Cl :fxxy 0.0014 -0.0009 -0.2011 -0.0133 0.0142 -0.7107 -0.0540 11 Cl :fyyy 0.0014 -0.0009 -0.2011 -0.0133 0.0142 -0.7107 -0.0540 12 Cl :fyzz 0.0013 -0.0055 -0.1990 -0.0082 0.0063 -0.7268 0.1859 Orbital 8 9 10 11 12 1 H :py 0.0000 0.1523 1.2757 -0.1246 0.1870 2 H :py -0.0000 -0.7685 -0.8521 0.4833 0.6725 3 H :dyz 0.0000 0.0415 -0.1665 0.5501 1.2301 4 Cl :py 0.0000 0.2672 -0.4378 -2.8231 0.9590 5 Cl :py 0.0000 0.8354 -1.7763 -11.5867 4.1887 6 Cl :py -0.0000 -0.4121 0.5910 3.5864 -1.1484 7 Cl :py -0.0000 -0.1342 0.9002 4.5986 -1.7846 8 Cl :dyz 0.0000 0.5884 0.0660 0.0698 0.2140 9 Cl :dyz -0.0000 -0.7776 -0.1888 0.3232 0.5904 10 Cl :fxxy 0.6124 -0.1872 0.1846 1.0101 -0.3337 11 Cl :fyyy -0.2041 -0.1872 0.1846 1.0101 -0.3337 12 Cl :fyzz -0.0000 0.5734 0.0411 0.7397 -0.9464 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0076 0.0080 -0.2039 1.0204 2 Cl :dxy 0.1630 -1.2358 -0.0061 0.0528 3 Cl :dxy 0.8929 0.8675 0.0452 -0.1907 4 Cl :fxyz -0.0082 0.0041 0.9336 0.4307 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 08:35:01 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 -104.8465 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5722 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0396 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0371 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0371 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 : -460.3090405252908681 Iter. 1: Coupled cluster CC2 energy : -460.3090203204965860 Iter. 2: Coupled cluster CC2 energy : -460.3095481258988002 Iter. 3: Coupled cluster CC2 energy : -460.3095987416635353 Iter. 4: Coupled cluster CC2 energy : -460.3095936817979350 Iter. 5: Coupled cluster CC2 energy : -460.3095934167860150 Iter. 6: Coupled cluster CC2 energy : -460.3095935304129966 Iter. 7: Coupled cluster CC2 energy : -460.3095935007683011 Iter. 8: Coupled cluster CC2 energy : -460.3095935033663864 CC2 energy converged to within 0.10D-07 is -460.309593503366 Final 2-norm of the CC vector function: 5.45914247D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1052985325 Total MP2 energy: -460.3090405253 Total CC2 energy: -460.3095935034 +--------------------------------------------+ ! 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. 43 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4930220875 13.4158134480 2 0.6113656095 16.6361044928 3 0.6360806376 17.3086346173 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.816571415827866 @@ 1 2 -459.698227893870126 @@ 1 3 -459.673512865800774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9523 % Double Excitation Contribution : 3.0477 % ||T1||/||T2|| : 5.6402 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 | | 0.951932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.042151 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.043327 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.051897 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.042355 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.041735 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.042355 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.041735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8538 % Double Excitation Contribution : 2.1462 % ||T1||/||T2|| : 6.7524 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 | | 0.696219 | | 3 3 | 1 1 | 53 | | -0.696219 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.041953 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.041953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1222 % Double Excitation Contribution : 2.8778 % ||T1||/||T2|| : 5.8093 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 | | 0.834565 | | 2 2 | 2 1 | 44 | | -0.327294 | | 3 3 | 2 1 | 54 | | -0.327294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.046762 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.040110 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.040110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.033928 -------------------------- 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. 43 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4147524510 11.2859882953 2 0.5610639163 15.2673257937 3 0.5760210283 15.6743295136 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.894841052399215 @@ 1 2 -459.748529587032294 @@ 1 3 -459.733572475083577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3292 % Double Excitation Contribution (+/-): 0.1848 % / 0.4860 % ||T1||/||T2|| : 12.1686 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 | | 0.881287 | | 1 1 | 2 2 | 23 | | -0.377814 | | 1 1 | 4 2 | 25 | | -0.232226 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.019730 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018091 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5162 % Double Excitation Contribution (+/-): 0.1891 % / 0.2946 % ||T1||/||T2|| : 14.3428 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 | | 0.679288 | | 3 3 | 1 1 | 53 | | 0.679288 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.024269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3456 % Double Excitation Contribution (+/-): 0.1878 % / 0.4666 % ||T1||/||T2|| : 12.3210 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 | | 0.321935 | | 1 1 | 2 2 | 23 | | 0.597826 | | 2 2 | 2 1 | 44 | | 0.478795 | | 3 3 | 2 1 | 54 | | 0.478795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.005366 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.011246 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.005165 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.005710 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.005285 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.003609 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.010782 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.008767 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.004773 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.006804 | | 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.005045 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | 0.004158 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.005856 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.005357 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.007376 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | -0.006974 | | 1 1 1 1 | 6 1 2 2 | 27 22 | (-) 373 | -0.003749 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.011947 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.004565 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.005595 | | 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | 0.006895 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | 0.004457 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.004307 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.003849 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.009059 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.015650 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.003294 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004048 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.010923 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.012405 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.005992 | | 2 1 2 1 | 3 1 1 2 | 45 22 | (-) 1012 | 0.003735 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004194 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | -0.005452 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.011512 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.004969 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005184 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.007434 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | 0.004191 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.004160 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.004565 | | 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | 0.004131 | | 2 1 2 1 | 2 4 1 2 | 44 25 | (-) 971 | 0.003240 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.003527 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004284 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004580 | | 2 1 2 1 | 2 7 1 2 | 44 28 | (+) 974 | -0.004095 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.004309 | | 2 1 2 1 | 2 9 1 2 | 44 30 | (+) 976 | -0.004152 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | 0.004457 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.004307 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.003849 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.009059 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.015650 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.003294 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004048 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.010923 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.012405 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.005992 | | 3 1 3 1 | 3 1 1 2 | 55 22 | (-) 1507 | 0.003735 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004194 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | -0.005452 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.011512 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.004969 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005184 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.007434 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | 0.004191 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.004160 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.004565 | | 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | 0.004131 | | 3 1 3 1 | 2 4 1 2 | 54 25 | (-) 1456 | 0.003240 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.003527 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004284 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004580 | | 3 1 3 1 | 2 7 1 2 | 54 28 | (+) 1459 | -0.004095 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.004309 | | 3 1 3 1 | 2 9 1 2 | 54 30 | (+) 1461 | -0.004152 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.007117 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.003928 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005060 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005060 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.004404 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.004363 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.004363 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.007117 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004163 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.004743 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.003353 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.007637 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.010025 | | 1 2 2 1 | 5 1 1 2 | 25 11 | (-) 2264 | -0.003771 | | 1 2 2 1 | 9 2 1 2 | 29 12 | (-) 2371 | -0.003339 | | 1 2 2 1 | 13 2 1 2 | 33 12 | (-) 2493 | -0.004998 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.003773 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004048 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.010025 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004284 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | 0.003771 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.004998 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.004553 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.004553 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.006882 | | 4 1 3 2 | 1 13 1 1 | 42 33 | (+) 2847 | 0.006882 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004163 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.004743 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.003353 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004048 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.010025 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004284 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | 0.003771 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.004998 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.007637 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.010025 | | 1 3 3 1 | 5 1 1 2 | 29 11 | (-) 3405 | 0.003771 | | 1 3 3 1 | 9 2 1 2 | 33 12 | (-) 3528 | -0.003339 | | 1 3 3 1 | 13 2 1 2 | 37 12 | (-) 3666 | 0.004998 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.003773 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.004553 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.004553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.003236 ******************************************************************************* -------------------------- 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 0.3216267909 8.7519101785 2 0.4759330205 12.9507962781 3 0.5661954722 15.4069625333 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.987966712500338 @@ 2 2 -459.833660482899404 @@ 2 3 -459.743398031119227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9372 % Double Excitation Contribution : 3.0628 % ||T1||/||T2|| : 5.6258 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 | | 0.944693 | | 1 2 | 2 1 | 22 | | -0.212165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.049773 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.037178 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.053484 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.044127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1004 % Double Excitation Contribution : 2.8996 % ||T1||/||T2|| : 5.7868 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 | | 0.216224 | | 1 2 | 2 1 | 22 | | 0.926495 | | 1 2 | 3 1 | 23 | | 0.211142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.038490 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.057201 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.034114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197079 Printed all double excitations greater than 0.034057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1515 % Double Excitation Contribution : 2.8485 % ||T1||/||T2|| : 5.8400 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 | | -0.216747 | | 1 2 | 3 1 | 23 | | 0.956065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.067509 | | 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.034297 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.047411 | | 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.034297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197131 Printed all double excitations greater than 0.033755 ******************************************************************************* -------------------------- 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 0.2986790424 8.1274701777 2 0.4483928021 12.2013888145 3 0.5504799554 14.9793215668 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.010914460983486 @@ 2 2 -459.861200701282485 @@ 2 3 -459.759113547945333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1557 % Double Excitation Contribution (+/-): 0.2120 % / 0.6323 % ||T1||/||T2|| : 10.8372 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 | | 0.925110 | | 1 2 | 2 1 | 22 | | -0.299021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.021833 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.026625 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.018636 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.020312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1830 % Double Excitation Contribution (+/-): 0.2229 % / 0.5941 % ||T1||/||T2|| : 11.0181 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 | | 0.296333 | | 1 2 | 2 1 | 22 | | 0.897065 | | 1 2 | 3 1 | 23 | | 0.277927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.018492 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.018374 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.018898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1802 % Double Excitation Contribution (+/-): 0.2155 % / 0.6043 % ||T1||/||T2|| : 10.9992 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 | | -0.272910 | | 1 2 | 3 1 | 23 | | 0.948218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.024549 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018108 ******************************************************************************* -------------------------- 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 0.3216267909 8.7519101785 2 0.4759330205 12.9507962781 3 0.5661954722 15.4069625333 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.987966712500338 @@ 3 2 -459.833660482899404 @@ 3 3 -459.743398031119227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9372 % Double Excitation Contribution : 3.0628 % ||T1||/||T2|| : 5.6258 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 | | 0.944693 | | 1 3 | 2 1 | 26 | | -0.212165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.037178 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.044127 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.053484 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.049773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1004 % Double Excitation Contribution : 2.8996 % ||T1||/||T2|| : 5.7868 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 | | 0.216224 | | 1 3 | 2 1 | 26 | | 0.926495 | | 1 3 | 3 1 | 27 | | 0.211142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.038490 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.034114 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.057201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197079 Printed all double excitations greater than 0.034057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1515 % Double Excitation Contribution : 2.8485 % ||T1||/||T2|| : 5.8400 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 | | -0.216747 | | 1 3 | 3 1 | 27 | | 0.956065 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.034297 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.047411 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.067509 | | 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.034297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197131 Printed all double excitations greater than 0.033755 ******************************************************************************* -------------------------- 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 0.2986790424 8.1274701777 2 0.4483928021 12.2013888145 3 0.5504799554 14.9793215668 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.010914460983486 @@ 3 2 -459.861200701282485 @@ 3 3 -459.759113547945333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1557 % Double Excitation Contribution (+/-): 0.2120 % / 0.6323 % ||T1||/||T2|| : 10.8372 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 | | 0.925110 | | 1 3 | 2 1 | 26 | | -0.299021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.020312 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.026625 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.021833 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.018636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1830 % Double Excitation Contribution (+/-): 0.2229 % / 0.5941 % ||T1||/||T2|| : 11.0181 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 | | 0.296333 | | 1 3 | 2 1 | 26 | | 0.897065 | | 1 3 | 3 1 | 27 | | 0.277927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.018374 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.018492 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.018898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1802 % Double Excitation Contribution (+/-): 0.2155 % / 0.6043 % ||T1||/||T2|| : 10.9992 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 | | -0.272910 | | 1 3 | 3 1 | 27 | | 0.948218 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023277 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.024549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018108 ******************************************************************************* -------------------------- 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. 19 Start vector guessed from diagonal ... selected element no. 9 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 0.6113658168 16.6361101345 2 0.6139528297 16.7065063368 3 0.6494378816 17.6721037162 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.698227686538985 @@ 4 2 -459.695640673627395 @@ 4 3 -459.660155621785805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4433 % Double Excitation Contribution : 2.5567 % ||T1||/||T2|| : 6.1735 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 | | 0.694765 | | 3 2 | 1 1 | 9 | | 0.694748 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044841 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.038882 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.038883 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5706 % Double Excitation Contribution : 2.4294 % ||T1||/||T2|| : 6.3374 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 | | 0.693180 | | 3 2 | 1 1 | 9 | | -0.693177 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036506 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036506 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036506 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197556 Printed all double excitations greater than 0.031173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7181 % Double Excitation Contribution : 2.2819 % ||T1||/||T2|| : 6.5440 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 | | 0.693107 | | 3 2 | 2 1 | 10 | | -0.693118 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.030882 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.030881 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.030881 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.030880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197705 Printed all double excitations greater than 0.030212 ******************************************************************************* -------------------------- 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. 19 Start vector guessed from diagonal ... selected element no. 9 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 0.5912326816 16.0882596552 2 0.6157201326 16.7545970927 3 0.6200801623 16.8732395384 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.718360821815452 @@ 4 2 -459.693873370814572 @@ 4 3 -459.689513341025133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3366 % Double Excitation Contribution (+/-): 0.1699 % / 0.4935 % ||T1||/||T2|| : 12.2367 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 | | 0.695128 | | 3 2 | 1 1 | 9 | | 0.695127 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016829 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2274 % Double Excitation Contribution (+/-): 0.1720 % / 0.6006 % ||T1||/||T2|| : 11.3326 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 | | 0.699338 | | 3 2 | 1 1 | 9 | | -0.699337 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021470 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4386 % Double Excitation Contribution (+/-): 0.1360 % / 0.4254 % ||T1||/||T2|| : 13.3085 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 | | 0.692508 | | 3 2 | 2 1 | 10 | | 0.692510 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004228 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004229 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005561 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005560 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.004878 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.003313 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.007955 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.005493 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.014307 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.003190 | | 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.004163 | | 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.003300 | | 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | 0.004320 | | 1 2 3 1 | 9 2 1 2 | 33 12 | (-) 528 | -0.003378 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003485 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.004652 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006869 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.005493 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.014307 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003485 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.004653 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.003190 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006869 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.003311 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.004878 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.007955 | | 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.004165 | | 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.003301 | | 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | -0.004320 | | 3 1 1 2 | 2 17 2 1 | 12 37 | (-) 1632 | -0.003378 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.005346 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.005860 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | 0.003811 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | 0.004244 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.003276 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.003829 | | 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | -0.004682 | | 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.004662 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003312 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004497 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003312 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.005857 | | 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | 0.004243 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.003830 | | 1 1 3 2 | 4 9 1 1 | 28 29 | (-) 1288 | 0.003487 | | 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | 0.004503 | | 1 1 3 2 | 9 9 1 1 | 33 29 | (-) 1293 | -0.003476 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004497 | | 1 1 3 2 | 1 12 1 1 | 25 32 | (-) 1420 | 0.003488 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | -0.004767 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | 0.004502 | | 1 1 3 2 | 1 17 1 1 | 25 37 | (-) 1645 | 0.003476 | | 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | 0.003417 | | 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.004662 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.003598 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.006556 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.008436 | | 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | -0.003069 | | 4 1 1 1 | 4 1 1 2 | 4 22 | (+) 2617 | 0.003099 | | 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | 0.004284 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | 0.003707 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | -0.006001 | | 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.004072 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.006613 | | 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003162 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | -0.003041 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.005404 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.003545 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.010059 | | 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.004162 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004087 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004192 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003081 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.003545 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.004193 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005460 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.007235 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.004564 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007548 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | 0.004168 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.003647 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.003596 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.005479 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.004578 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.003438 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | -0.003628 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | 0.003583 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.004916 | | 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.004453 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005141 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005778 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.004876 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.007597 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005285 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.007456 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003198 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.003739 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005251 | | 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.003766 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003962 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | -0.003042 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.004193 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005460 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.003598 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.006556 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.008436 | | 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | -0.003069 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | -0.003627 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | 0.003582 | | 4 2 1 2 | 4 2 2 1 | 8 44 | (+) 3237 | -0.003099 | | 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | -0.004284 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004087 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.004877 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.007597 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005285 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.007456 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003198 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.003739 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | 0.003707 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | -0.006001 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005251 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004192 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.005404 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.004916 | | 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.004455 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003081 | | 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003162 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.007233 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.004563 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007548 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | 0.004168 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.003646 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.003597 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.005481 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.004579 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.003438 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005778 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.010058 | | 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.004163 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.004073 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005141 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.006613 | | 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.003766 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.002997 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 : -460.3095935033663864 Iter. 1: Coupled cluster CCSD energy : -460.3246593486287566 Iter. 2: Coupled cluster CCSD energy : -460.3289075492949678 Iter. 3: Coupled cluster CCSD energy : -460.3289096092358932 Iter. 4: Coupled cluster CCSD energy : -460.3289132868111437 Iter. 5: Coupled cluster CCSD energy : -460.3289129780694680 Iter. 6: Coupled cluster CCSD energy : -460.3289133724568956 Iter. 7: Coupled cluster CCSD energy : -460.3289136667056596 Iter. 8: Coupled cluster CCSD energy : -460.3289136228964367 Iter. 9: Coupled cluster CCSD energy : -460.3289136176405805 CCSD energy converged to within 0.10D-07 is -460.328913617641 Final 2-norm of the CC vector function: 4.47951369D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1052985325 Total RSTAR energy: -460.3095935034 Total CCSD energy: -460.3289136176 +--------------------------------------------+ ! 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 0.4889491602 13.3049834562 2 0.6059466516 16.4886471481 3 0.6295064022 17.1297405738 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.839964457484314 @@ 1 2 -459.722966966015122 @@ 1 3 -459.699407215408655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5240 % Double Excitation Contribution : 4.4760 % ||T1||/||T2|| : 4.6197 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 | | 0.942097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.047375 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.052329 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.060620 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.042817 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.045655 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.045655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.195473 Printed all double excitations greater than 0.042313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6218 % Double Excitation Contribution : 3.3782 % ||T1||/||T2|| : 5.3480 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 | | 0.691465 | | 3 3 | 1 1 | 53 | | -0.691465 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052109 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4264 % Double Excitation Contribution : 4.5736 % ||T1||/||T2|| : 4.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.824281 | | 2 2 | 2 1 | 44 | | -0.323955 | | 3 3 | 2 1 | 54 | | -0.323955 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.058584 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.045351 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.045351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042772 -------------------------- 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 0.4111508606 11.1879840358 2 0.5591816618 15.2161070417 3 0.5725309206 15.5793588520 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.917762757047853 @@ 1 2 -459.769731955867769 @@ 1 3 -459.756382697059166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0557 % Double Excitation Contribution (+/-): 0.1895 % / 0.7548 % ||T1||/||T2|| : 10.2419 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 | | 0.878641 | | 1 1 | 2 2 | 23 | | -0.379722 | | 1 1 | 4 2 | 25 | | -0.234838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.023703 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020322 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3288 % Double Excitation Contribution (+/-): 0.2324 % / 0.4388 % ||T1||/||T2|| : 12.1650 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 | | 0.674640 | | 3 3 | 1 1 | 53 | | 0.674640 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0950 % Double Excitation Contribution (+/-): 0.1941 % / 0.7110 % ||T1||/||T2|| : 10.4639 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 | | 0.326080 | | 1 1 | 2 2 | 23 | | 0.607753 | | 2 2 | 2 1 | 44 | | 0.462686 | | 3 3 | 2 1 | 54 | | 0.462686 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.019249 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.019249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019027 ******************************************************************************* -------------------------- 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 0.3182863799 8.6610129736 2 0.4719989711 12.8437453486 3 0.5610983407 15.2682625289 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.010627237692290 @@ 2 2 -459.856914646568157 @@ 2 3 -459.767815276919237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6007 % Double Excitation Contribution : 4.3993 % ||T1||/||T2|| : 4.6616 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 | | 0.934200 | | 1 2 | 2 1 | 22 | | -0.222944 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.061335 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.050963 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.059198 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.043341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195551 Printed all double excitations greater than 0.041949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8820 % Double Excitation Contribution : 4.1180 % ||T1||/||T2|| : 4.8253 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 | | 0.229016 | | 1 2 | 2 1 | 22 | | 0.914518 | | 1 2 | 3 1 | 23 | | 0.220688 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.067180 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.044914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195839 Printed all double excitations greater than 0.040586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8037 % Double Excitation Contribution : 4.1963 % ||T1||/||T2|| : 4.7781 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 | | -0.225902 | | 1 2 | 3 1 | 23 | | 0.946403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.081851 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.052273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.040970 ******************************************************************************* -------------------------- 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 0.2963184430 8.0632350004 2 0.4457817105 12.1303373969 3 0.5465538576 14.8724870110 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.032595174661708 @@ 2 2 -459.883131907188215 @@ 2 3 -459.782359760023780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8875 % Double Excitation Contribution (+/-): 0.1940 % / 0.9185 % ||T1||/||T2|| : 9.4281 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 | | 0.920692 | | 1 2 | 2 1 | 22 | | -0.305972 | | 1 2 | 4 1 | 24 | | -0.201166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.026884 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.030145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9587 % Double Excitation Contribution (+/-): 0.2060 % / 0.8354 % ||T1||/||T2|| : 9.7483 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 | | 0.301984 | | 1 2 | 2 1 | 22 | | 0.891520 | | 1 2 | 3 1 | 23 | | 0.286132 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8890 % Double Excitation Contribution (+/-): 0.2082 % / 0.9028 % ||T1||/||T2|| : 9.4346 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 | | -0.280508 | | 1 2 | 3 1 | 23 | | 0.944344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029689 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.027015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021081 ******************************************************************************* -------------------------- 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 0.3182863799 8.6610129736 2 0.4719989711 12.8437453486 3 0.5610983407 15.2682625289 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.010627237692290 @@ 3 2 -459.856914646568214 @@ 3 3 -459.767815276919237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6007 % Double Excitation Contribution : 4.3993 % ||T1||/||T2|| : 4.6616 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 | | 0.934200 | | 1 3 | 2 1 | 26 | | -0.222944 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.050963 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.043341 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.059198 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.061335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195551 Printed all double excitations greater than 0.041949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8820 % Double Excitation Contribution : 4.1180 % ||T1||/||T2|| : 4.8253 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 | | 0.229016 | | 1 3 | 2 1 | 26 | | 0.914518 | | 1 3 | 3 1 | 27 | | 0.220688 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.044914 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.067180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195839 Printed all double excitations greater than 0.040586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8037 % Double Excitation Contribution : 4.1963 % ||T1||/||T2|| : 4.7781 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 | | -0.225902 | | 1 3 | 3 1 | 27 | | 0.946403 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.052273 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.081851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.040970 ******************************************************************************* -------------------------- 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 0.2963184430 8.0632350004 2 0.4457817105 12.1303373969 3 0.5465538576 14.8724870110 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.032595174661708 @@ 3 2 -459.883131907188215 @@ 3 3 -459.782359760023780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8875 % Double Excitation Contribution (+/-): 0.1940 % / 0.9185 % ||T1||/||T2|| : 9.4281 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 | | 0.920692 | | 1 3 | 2 1 | 26 | | -0.305972 | | 1 3 | 4 1 | 28 | | -0.201166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.030145 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.026884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9587 % Double Excitation Contribution (+/-): 0.2060 % / 0.8354 % ||T1||/||T2|| : 9.7483 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 | | 0.301984 | | 1 3 | 2 1 | 26 | | 0.891520 | | 1 3 | 3 1 | 27 | | 0.286132 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8890 % Double Excitation Contribution (+/-): 0.2082 % / 0.9028 % ||T1||/||T2|| : 9.4346 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 | | -0.280508 | | 1 3 | 3 1 | 27 | | 0.944344 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.027015 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021081 ******************************************************************************* -------------------------- 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 0.6059452341 16.4886085740 2 0.6081192838 16.5477674770 3 0.6418953176 17.4668601087 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.722968383588295 @@ 4 2 -459.720794333839592 @@ 4 3 -459.687018300079387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9939 % Double Excitation Contribution : 4.0061 % ||T1||/||T2|| : 4.8951 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 | | 0.689211 | | 3 2 | 1 1 | 9 | | 0.689212 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057505 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.046369 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.046369 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195953 Printed all double excitations greater than 0.040031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1748 % Double Excitation Contribution : 3.8252 % ||T1||/||T2|| : 5.0142 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 | | 0.687673 | | 3 2 | 1 1 | 9 | | -0.687673 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.043835 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.043835 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.043835 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.043835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196137 Printed all double excitations greater than 0.039116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2074 % Double Excitation Contribution : 3.7926 % ||T1||/||T2|| : 5.0366 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 | | 0.687061 | | 3 2 | 2 1 | 10 | | -0.687061 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.039099 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.039099 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.039099 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.039099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196171 Printed all double excitations greater than 0.038949 ******************************************************************************* -------------------------- 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 0.5876577315 15.9909803170 2 0.6091918747 16.5769541602 3 0.6155729547 16.7505921801 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.741255886096269 @@ 4 2 -459.719721742934951 @@ 4 3 -459.713340662921894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0699 % Double Excitation Contribution (+/-): 0.1662 % / 0.7640 % ||T1||/||T2|| : 10.3204 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 | | 0.693695 | | 3 2 | 1 1 | 9 | | 0.693695 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.020439 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.020439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8294 % Double Excitation Contribution (+/-): 0.1769 % / 0.9937 % ||T1||/||T2|| : 9.1885 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 | | 0.697470 | | 3 2 | 1 1 | 9 | | -0.697470 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027380 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1514 % Double Excitation Contribution (+/-): 0.1323 % / 0.7163 % ||T1||/||T2|| : 10.8095 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 | | 0.691459 | | 3 2 | 2 1 | 10 | | 0.691459 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.019746 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.019746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018424 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 : -460.3289136176405805 Iter. 1: Coupled cluster CC3 energy : -460.3362079248972236 Iter. 2: Coupled cluster CC3 energy : -460.3365920407511567 Iter. 3: Coupled cluster CC3 energy : -460.3366870693322994 Iter. 4: Coupled cluster CC3 energy : -460.3366912636953998 Iter. 5: Coupled cluster CC3 energy : -460.3366904917975262 Iter. 6: Coupled cluster CC3 energy : -460.3366904789500040 Iter. 7: Coupled cluster CC3 energy : -460.3366904811609288 CC3 energy converged to within 0.10D-07 is -460.336690481161 Final 2-norm of the CC vector function: 2.58830333D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1052985325 Total RSTAR energy: -460.3289136176 Total CC3 energy: -460.3366904812 +--------------------------------------------+ ! 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= 0.629506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4864867342 13.2379774379 2 0.6040018679 16.4357268918 3 0.6277965842 17.0832140579 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.850203746940736 @@ 1 2 -459.732688613231062 @@ 1 3 -459.708893896977770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6310 % Double Excitation Contribution : 5.3690 % ||T1||/||T2|| : 4.1982 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 | | 0.938069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.051307 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.060850 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.066568 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.047545 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049840 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.048636 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049840 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.048636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.194557 Printed all double excitations greater than 0.046342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0626 % Double Excitation Contribution : 3.9374 % ||T1||/||T2|| : 4.9394 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 | | 0.689657 | | 3 3 | 1 1 | 53 | | -0.689657 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056093 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196023 Printed all double excitations greater than 0.039686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6234 % Double Excitation Contribution : 5.3766 % ||T1||/||T2|| : 4.1951 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 | | 0.823004 | | 2 2 | 2 1 | 44 | | -0.320046 | | 3 3 | 2 1 | 54 | | -0.320046 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.063121 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.048906 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.048906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.194549 Printed all double excitations greater than 0.046375 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= 0.627797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486488 13.238003 2 0.604003 16.435758 3 0.627798 17.083254 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 -459.708892428458569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6310 % Double Excitation Contribution : 5.3690 % ||T1||/||T2|| : 4.1982 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 | | 0.938070 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.051307 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.060850 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.066568 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.047545 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049840 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.048636 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049840 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.048636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.194557 Printed all double excitations greater than 0.046342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0626 % Double Excitation Contribution : 3.9374 % ||T1||/||T2|| : 4.9394 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 | | 0.689657 | | 3 3 | 1 1 | 53 | | -0.689657 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056093 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196023 Printed all double excitations greater than 0.039686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6234 % Double Excitation Contribution : 5.3766 % ||T1||/||T2|| : 4.1951 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 | | 0.823004 | | 2 2 | 2 1 | 44 | | -0.320046 | | 3 3 | 2 1 | 54 | | -0.320046 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.063121 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.048906 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.048906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.194549 Printed all double excitations greater than 0.046375 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= 0.604003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486519 13.238848 2 0.604033 16.436571 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.732657590624001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6391 % Double Excitation Contribution : 5.3609 % ||T1||/||T2|| : 4.2016 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 | | 0.938119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.051268 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.060772 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.066507 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.047520 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049797 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.048559 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049797 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.048559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.194565 Printed all double excitations greater than 0.046307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0676 % Double Excitation Contribution : 3.9324 % ||T1||/||T2|| : 4.9426 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 | | 0.689675 | | 3 3 | 1 1 | 53 | | -0.689675 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056051 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039661 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486663 13.242771 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486663 13.242769 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 -459.850027659853367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6847 % Double Excitation Contribution : 5.3153 % ||T1||/||T2|| : 4.2206 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 | | 0.938372 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.051095 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.060298 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.066234 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.047305 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049627 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.048156 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049627 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.048156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.194612 Printed all double excitations greater than 0.046110 -------------------------- 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= 0.572531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4104955821 11.1701530002 2 0.5583598525 15.1937444735 3 0.5716275021 15.5547755839 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.926194899091797 @@ 1 2 -459.778330628671085 @@ 1 3 -459.765062979089294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8972 % Double Excitation Contribution (+/-): 0.2226 % / 0.8802 % ||T1||/||T2|| : 9.4697 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 | | 0.878861 | | 1 1 | 2 2 | 23 | | -0.377856 | | 1 1 | 4 2 | 25 | | -0.234012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025812 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.022060 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.022060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2348 % Double Excitation Contribution (+/-): 0.2702 % / 0.4950 % ||T1||/||T2|| : 11.3877 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 | | 0.673823 | | 3 3 | 1 1 | 53 | | 0.673823 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.031407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9442 % Double Excitation Contribution (+/-): 0.2298 % / 0.8259 % ||T1||/||T2|| : 9.6808 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 | | 0.329220 | | 1 1 | 2 2 | 23 | | 0.623957 | | 2 2 | 2 1 | 44 | | 0.447445 | | 3 3 | 2 1 | 54 | | 0.447445 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.020929 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.020929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020550 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= 0.571628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410495 11.170145 2 0.558360 15.193747 3 0.571627 15.554773 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 -459.765063060288412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8972 % Double Excitation Contribution (+/-): 0.2226 % / 0.8802 % ||T1||/||T2|| : 9.4697 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 | | 0.878861 | | 1 1 | 2 2 | 23 | | -0.377854 | | 1 1 | 4 2 | 25 | | -0.234012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025812 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.022060 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.022060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2348 % Double Excitation Contribution (+/-): 0.2702 % / 0.4950 % ||T1||/||T2|| : 11.3877 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 | | 0.673822 | | 3 3 | 1 1 | 53 | | 0.673822 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.031407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9442 % Double Excitation Contribution (+/-): 0.2298 % / 0.8259 % ||T1||/||T2|| : 9.6808 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 | | 0.329219 | | 1 1 | 2 2 | 23 | | 0.623958 | | 2 2 | 2 1 | 44 | | 0.447446 | | 3 3 | 2 1 | 54 | | 0.447446 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.020929 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.020929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020550 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= 0.558360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410491 11.170025 2 0.558361 15.193778 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 -459.778329387206668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8972 % Double Excitation Contribution (+/-): 0.2226 % / 0.8802 % ||T1||/||T2|| : 9.4697 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 | | 0.878862 | | 1 1 | 2 2 | 23 | | -0.377854 | | 1 1 | 4 2 | 25 | | -0.234012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025812 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.022060 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.022060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2348 % Double Excitation Contribution (+/-): 0.2702 % / 0.4950 % ||T1||/||T2|| : 11.3877 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 | | 0.673822 | | 3 3 | 1 1 | 53 | | 0.673822 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.031407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017495 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410612 11.173308 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410612 11.173309 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 -459.926078930078347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9065 % Double Excitation Contribution (+/-): 0.2206 % / 0.8729 % ||T1||/||T2|| : 9.5107 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 | | 0.878925 | | 1 1 | 2 2 | 23 | | -0.377828 | | 1 1 | 4 2 | 25 | | -0.234021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025694 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021970 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020914 ******************************************************************************* -------------------------- 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= 0.561098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3155654763 8.5869734186 2 0.4700670540 12.7911752112 3 0.5587767158 15.2050879013 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.021125004876694 @@ 2 2 -459.866623427146067 @@ 2 3 -459.777913765358619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7923 % Double Excitation Contribution : 5.2077 % ||T1||/||T2|| : 4.2664 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 | | 0.929414 | | 1 2 | 2 1 | 22 | | -0.224985 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.073163 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | -0.046869 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.055096 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.065805 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.050505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.194723 Printed all double excitations greater than 0.045641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1975 % Double Excitation Contribution : 4.8025 % ||T1||/||T2|| : 4.4523 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 | | 0.228322 | | 1 2 | 2 1 | 22 | | 0.911269 | | 1 2 | 3 1 | 23 | | 0.220188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.044813 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074323 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.048541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195138 Printed all double excitations greater than 0.043829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0984 % Double Excitation Contribution : 4.9016 % ||T1||/||T2|| : 4.4047 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 | | -0.226984 | | 1 2 | 3 1 | 23 | | 0.942489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.088787 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195037 Printed all double excitations greater than 0.044279 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= 0.558777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315567 8.587026 2 0.470068 12.791209 3 0.558778 15.205130 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 -459.777912208080181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7923 % Double Excitation Contribution : 5.2077 % ||T1||/||T2|| : 4.2664 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 | | 0.929416 | | 1 2 | 2 1 | 22 | | -0.224978 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.073163 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | -0.046869 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.055096 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.065806 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.050506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.194723 Printed all double excitations greater than 0.045641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1975 % Double Excitation Contribution : 4.8025 % ||T1||/||T2|| : 4.4523 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 | | 0.228312 | | 1 2 | 2 1 | 22 | | 0.911272 | | 1 2 | 3 1 | 23 | | 0.220186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.044813 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074323 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.048542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195138 Printed all double excitations greater than 0.043829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0984 % Double Excitation Contribution : 4.9016 % ||T1||/||T2|| : 4.4047 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 | | -0.226979 | | 1 2 | 3 1 | 23 | | 0.942491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.088787 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195037 Printed all double excitations greater than 0.044279 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= 0.470068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315687 8.590270 2 0.470160 12.793708 Converged root to diff. -0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.866530361141770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8222 % Double Excitation Contribution : 5.1778 % ||T1||/||T2|| : 4.2794 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 | | 0.929630 | | 1 2 | 2 1 | 22 | | -0.224796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.072711 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | -0.046719 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.054966 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.065503 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.050182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194753 Printed all double excitations greater than 0.045509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2232 % Double Excitation Contribution : 4.7768 % ||T1||/||T2|| : 4.4648 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 | | 0.228215 | | 1 2 | 2 1 | 22 | | 0.911436 | | 1 2 | 3 1 | 23 | | 0.220184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.044582 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074035 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.048444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195165 Printed all double excitations greater than 0.043712 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315882 8.595596 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315882 8.595592 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 -460.020808274300634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8687 % Double Excitation Contribution : 5.1313 % ||T1||/||T2|| : 4.2998 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 | | 0.929944 | | 1 2 | 2 1 | 22 | | -0.224557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.071953 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | -0.046459 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.054764 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.065055 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.049698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194801 Printed all double excitations greater than 0.045305 ******************************************************************************* -------------------------- 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= 0.546554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2944831280 8.0132935382 2 0.4444951308 12.0953277838 3 0.5446923263 14.8218321682 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.042207353205185 @@ 2 2 -459.892195350356815 @@ 2 3 -459.791998154822011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6815 % Double Excitation Contribution (+/-): 0.2345 % / 1.0840 % ||T1||/||T2|| : 8.6513 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 | | 0.919624 | | 1 2 | 2 1 | 22 | | -0.305928 | | 1 2 | 4 1 | 24 | | -0.201415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.032049 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.033797 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.023982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7595 % Double Excitation Contribution (+/-): 0.2570 % / 0.9835 % ||T1||/||T2|| : 8.9226 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 | | 0.300397 | | 1 2 | 2 1 | 22 | | 0.891682 | | 1 2 | 3 1 | 23 | | 0.284453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.022521 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.024288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6701 % Double Excitation Contribution (+/-): 0.2531 % / 1.0768 % ||T1||/||T2|| : 8.6136 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 | | -0.280381 | | 1 2 | 3 1 | 23 | | 0.943320 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.026779 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.032499 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.030306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023064 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= 0.544692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294482 8.013276 2 0.444494 12.095299 3 0.544692 14.821816 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 -459.791998735699565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6815 % Double Excitation Contribution (+/-): 0.2345 % / 1.0840 % ||T1||/||T2|| : 8.6512 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 | | 0.919627 | | 1 2 | 2 1 | 22 | | -0.305919 | | 1 2 | 4 1 | 24 | | -0.201415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.032049 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.033797 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.023982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7595 % Double Excitation Contribution (+/-): 0.2570 % / 0.9835 % ||T1||/||T2|| : 8.9226 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 | | 0.300386 | | 1 2 | 2 1 | 22 | | 0.891687 | | 1 2 | 3 1 | 23 | | 0.284451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.022521 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.024288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6701 % Double Excitation Contribution (+/-): 0.2531 % / 1.0768 % ||T1||/||T2|| : 8.6136 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 | | -0.280375 | | 1 2 | 3 1 | 23 | | 0.943322 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.026778 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.032499 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.030306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023064 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= 0.444494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294591 8.016223 2 0.444572 12.097428 Converged root to diff. -0.000078 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.892118167234059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6901 % Double Excitation Contribution (+/-): 0.2327 % / 1.0772 % ||T1||/||T2|| : 8.6798 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 | | 0.919733 | | 1 2 | 2 1 | 22 | | -0.305774 | | 1 2 | 4 1 | 24 | | -0.201369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.031822 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.033619 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.023820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7681 % Double Excitation Contribution (+/-): 0.2547 % / 0.9772 % ||T1||/||T2|| : 8.9542 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 | | 0.300305 | | 1 2 | 2 1 | 22 | | 0.891766 | | 1 2 | 3 1 | 23 | | 0.284437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.022398 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.024190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022198 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294745 8.020407 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294745 8.020407 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 -460.041945923457035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7014 % Double Excitation Contribution (+/-): 0.2305 % / 1.0681 % ||T1||/||T2|| : 8.7183 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 | | 0.919868 | | 1 2 | 2 1 | 22 | | -0.305592 | | 1 2 | 4 1 | 24 | | -0.201318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.031508 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.033389 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.023610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022791 ******************************************************************************* -------------------------- 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= 0.561098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3155654763 8.5869734186 2 0.4700670540 12.7911752112 3 0.5587767158 15.2050879013 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.021125004876694 @@ 3 2 -459.866623427146067 @@ 3 3 -459.777913765358676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7923 % Double Excitation Contribution : 5.2077 % ||T1||/||T2|| : 4.2664 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 | | 0.929414 | | 1 3 | 2 1 | 26 | | -0.224985 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.055096 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.050505 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.065805 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.073163 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | -0.046869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.194723 Printed all double excitations greater than 0.045641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1975 % Double Excitation Contribution : 4.8025 % ||T1||/||T2|| : 4.4523 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 | | 0.228322 | | 1 3 | 2 1 | 26 | | 0.911269 | | 1 3 | 3 1 | 27 | | 0.220188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.044813 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.048541 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195138 Printed all double excitations greater than 0.043829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0984 % Double Excitation Contribution : 4.9016 % ||T1||/||T2|| : 4.4047 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 | | -0.226984 | | 1 3 | 3 1 | 27 | | 0.942489 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058777 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.088787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195037 Printed all double excitations greater than 0.044279 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= 0.558777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315567 8.587026 2 0.470068 12.791209 3 0.558778 15.205130 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 -459.777912208080181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7923 % Double Excitation Contribution : 5.2077 % ||T1||/||T2|| : 4.2664 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 | | 0.929416 | | 1 3 | 2 1 | 26 | | -0.224978 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.055096 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.050506 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.065806 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.073163 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | -0.046869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.194723 Printed all double excitations greater than 0.045641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1975 % Double Excitation Contribution : 4.8025 % ||T1||/||T2|| : 4.4523 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 | | 0.228312 | | 1 3 | 2 1 | 26 | | 0.911272 | | 1 3 | 3 1 | 27 | | 0.220186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.044813 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.048542 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195138 Printed all double excitations greater than 0.043829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0984 % Double Excitation Contribution : 4.9016 % ||T1||/||T2|| : 4.4047 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 | | -0.226979 | | 1 3 | 3 1 | 27 | | 0.942491 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058777 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.088787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195037 Printed all double excitations greater than 0.044279 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= 0.470068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315687 8.590270 2 0.470160 12.793708 Converged root to diff. -0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.866530361141770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8222 % Double Excitation Contribution : 5.1778 % ||T1||/||T2|| : 4.2794 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 | | 0.929630 | | 1 3 | 2 1 | 26 | | -0.224796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.054966 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.050182 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.065503 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.072711 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | -0.046719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194753 Printed all double excitations greater than 0.045509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2232 % Double Excitation Contribution : 4.7768 % ||T1||/||T2|| : 4.4648 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 | | 0.228215 | | 1 3 | 2 1 | 26 | | 0.911436 | | 1 3 | 3 1 | 27 | | 0.220184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.044582 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.048444 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195165 Printed all double excitations greater than 0.043712 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315882 8.595596 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315882 8.595592 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 -460.020808274300691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8687 % Double Excitation Contribution : 5.1313 % ||T1||/||T2|| : 4.2998 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 | | 0.929944 | | 1 3 | 2 1 | 26 | | -0.224557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.054764 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.049698 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.065055 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.071953 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | -0.046459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194801 Printed all double excitations greater than 0.045305 ******************************************************************************* -------------------------- 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= 0.546554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2944831280 8.0132935382 2 0.4444951308 12.0953277838 3 0.5446923263 14.8218321682 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.042207353205185 @@ 3 2 -459.892195350356815 @@ 3 3 -459.791998154822011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6815 % Double Excitation Contribution (+/-): 0.2345 % / 1.0840 % ||T1||/||T2|| : 8.6513 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 | | 0.919624 | | 1 3 | 2 1 | 26 | | -0.305928 | | 1 3 | 4 1 | 28 | | -0.201415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.023982 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.033797 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.032049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7595 % Double Excitation Contribution (+/-): 0.2570 % / 0.9835 % ||T1||/||T2|| : 8.9226 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 | | 0.300397 | | 1 3 | 2 1 | 26 | | 0.891682 | | 1 3 | 3 1 | 27 | | 0.284453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.022521 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.024288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6701 % Double Excitation Contribution (+/-): 0.2531 % / 1.0768 % ||T1||/||T2|| : 8.6136 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 | | -0.280381 | | 1 3 | 3 1 | 27 | | 0.943320 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.026779 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.030306 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.032499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023064 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= 0.544692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294482 8.013276 2 0.444494 12.095299 3 0.544692 14.821816 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 -459.791998735699565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6815 % Double Excitation Contribution (+/-): 0.2345 % / 1.0840 % ||T1||/||T2|| : 8.6512 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 | | 0.919627 | | 1 3 | 2 1 | 26 | | -0.305919 | | 1 3 | 4 1 | 28 | | -0.201415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.023982 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.033797 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.032049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7595 % Double Excitation Contribution (+/-): 0.2570 % / 0.9835 % ||T1||/||T2|| : 8.9226 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 | | 0.300386 | | 1 3 | 2 1 | 26 | | 0.891687 | | 1 3 | 3 1 | 27 | | 0.284451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.022521 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.024288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6701 % Double Excitation Contribution (+/-): 0.2531 % / 1.0768 % ||T1||/||T2|| : 8.6136 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 | | -0.280375 | | 1 3 | 3 1 | 27 | | 0.943322 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.026778 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.030306 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.032499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023064 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= 0.444494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294591 8.016223 2 0.444572 12.097428 Converged root to diff. -0.000078 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.892118167234059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6901 % Double Excitation Contribution (+/-): 0.2327 % / 1.0772 % ||T1||/||T2|| : 8.6798 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 | | 0.919733 | | 1 3 | 2 1 | 26 | | -0.305774 | | 1 3 | 4 1 | 28 | | -0.201369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.023820 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.033619 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.031822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7681 % Double Excitation Contribution (+/-): 0.2547 % / 0.9772 % ||T1||/||T2|| : 8.9542 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 | | 0.300305 | | 1 3 | 2 1 | 26 | | 0.891766 | | 1 3 | 3 1 | 27 | | 0.284437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.022398 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.024190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022198 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294745 8.020407 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294745 8.020407 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 -460.041945923457035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7014 % Double Excitation Contribution (+/-): 0.2305 % / 1.0681 % ||T1||/||T2|| : 8.7183 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 | | 0.919868 | | 1 3 | 2 1 | 26 | | -0.305592 | | 1 3 | 4 1 | 28 | | -0.201318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.023610 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.033389 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.031508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022791 ******************************************************************************* -------------------------- 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= 0.641895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6039873096 16.4353307400 2 0.6062779868 16.4976632369 3 0.6410065237 17.4426747979 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.732703171539526 @@ 4 2 -459.730412494360962 @@ 4 3 -459.695683957446533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3338 % Double Excitation Contribution : 4.6662 % ||T1||/||T2|| : 4.5200 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 | | 0.687036 | | 3 2 | 1 1 | 9 | | 0.687036 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060596 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051209 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051209 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5821 % Double Excitation Contribution : 4.4179 % ||T1||/||T2|| : 4.6514 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 | | 0.685857 | | 3 2 | 1 1 | 9 | | -0.685857 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.048652 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.048652 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.048652 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.048652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.042037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7758 % Double Excitation Contribution : 4.2242 % ||T1||/||T2|| : 4.7617 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 | | 0.685764 | | 3 2 | 2 1 | 10 | | -0.685764 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009782 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009782 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011296 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011296 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009779 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009779 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.012684 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.021042 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.008709 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.008525 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.040975 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.015330 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.009573 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.040975 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009573 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.016202 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | 0.018931 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.016202 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.018931 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.040975 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.016202 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009573 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.018931 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.012684 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.008525 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.021042 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.008709 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.040975 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.016202 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.015330 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.009573 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | 0.018931 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.023475 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.015983 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.013808 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.023475 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.015983 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.013808 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | -0.009970 | | 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.010463 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.023475 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.023475 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.015983 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.015983 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.013808 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.013808 | | 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | -0.009970 | | 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.010463 | | 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | -0.009970 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | 0.009970 | | 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.010463 | | 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.010463 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.011984 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.014354 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.010956 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.027637 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.010701 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | 0.011984 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.015448 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.008420 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.019072 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.027637 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.012571 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.030110 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.012266 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.013407 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.008519 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.016942 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.009271 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.016942 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.027637 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.012571 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.011984 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.014154 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.018215 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.011184 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.009502 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011255 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.012571 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | 0.008517 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.011013 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.012138 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.012266 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.016942 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.020314 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.019219 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.008438 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.010642 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.016942 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.008539 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011891 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.014354 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.014154 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.018215 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.010956 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.027637 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.010701 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | -0.008517 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | 0.011984 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.013407 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.008519 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.016942 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.011013 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.020314 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.019219 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.008438 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.015448 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.010642 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.009271 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.012138 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.012266 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.011184 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.009502 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011255 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.012571 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.016942 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.030110 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.012266 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.008420 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.019072 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.016942 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.016942 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.008539 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195730 Printed all double excitations greater than 0.008221 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= 0.641007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603988 16.435352 2 0.606279 16.497680 3 0.641007 17.442693 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 -459.695683290275213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3338 % Double Excitation Contribution : 4.6662 % ||T1||/||T2|| : 4.5200 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 | | 0.687036 | | 3 2 | 1 1 | 9 | | 0.687036 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060596 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051209 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051209 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5821 % Double Excitation Contribution : 4.4179 % ||T1||/||T2|| : 4.6514 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 | | 0.685857 | | 3 2 | 1 1 | 9 | | -0.685857 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.048652 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.048652 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.048652 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.048652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.042037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7758 % Double Excitation Contribution : 4.2242 % ||T1||/||T2|| : 4.7617 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 | | 0.685764 | | 3 2 | 2 1 | 10 | | -0.685764 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009782 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009782 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011296 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011296 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009779 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009779 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.012684 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.021042 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.008709 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.008525 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.040975 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.015330 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.009573 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.040975 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009573 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.016202 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | 0.018931 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.016202 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.018931 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.040975 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.016202 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009573 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.018931 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.012684 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.008525 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.021042 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.008709 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.040975 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.016202 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.015330 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.009573 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | 0.018931 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.023475 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.015983 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.013808 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.023475 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.015983 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.013808 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | -0.009970 | | 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.010463 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.023475 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.023475 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.015983 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.015983 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.013808 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.013808 | | 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | -0.009970 | | 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.010463 | | 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | -0.009970 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | 0.009970 | | 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.010463 | | 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.010463 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.011984 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.014354 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.010956 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.027637 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.010701 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | 0.011984 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.015448 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.008420 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.019072 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.027637 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.012571 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.030110 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.012266 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.013407 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.008519 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.016942 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.009271 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.016942 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.027637 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.012571 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.011984 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.014154 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.018215 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.011184 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.009502 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011255 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.012571 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | 0.008517 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.011013 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.012138 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.012266 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.016942 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.020314 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.019219 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.008438 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.010642 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.016942 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.008539 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011891 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.014354 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.014154 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.018215 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.010956 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.027637 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.010701 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | -0.008517 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | 0.011984 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.013407 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.008519 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.016942 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.011013 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.020314 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.019219 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.008438 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.015448 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.010642 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.009271 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.012138 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.012266 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.011184 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.009502 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011255 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.012571 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.016942 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.030110 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.012266 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.008420 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.019072 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.016942 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.016942 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.008539 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195730 Printed all double excitations greater than 0.008221 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= 0.606279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604029 16.436468 2 0.606314 16.498646 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.730376381459905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3437 % Double Excitation Contribution : 4.6563 % ||T1||/||T2|| : 4.5251 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 | | 0.687072 | | 3 2 | 1 1 | 9 | | 0.687072 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060537 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051137 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051137 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5894 % Double Excitation Contribution : 4.4106 % ||T1||/||T2|| : 4.6554 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 | | 0.685883 | | 3 2 | 1 1 | 9 | | -0.685883 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.048595 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.048595 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.048595 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.048595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195540 Printed all double excitations greater than 0.042003 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.604029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604031 16.436521 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 -459.732659442899546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3437 % Double Excitation Contribution : 4.6563 % ||T1||/||T2|| : 4.5251 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 | | 0.687072 | | 3 2 | 1 1 | 9 | | 0.687072 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060537 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051137 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051137 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043157 ******************************************************************************* -------------------------- 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= 0.615573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5861464410 15.9498560100 2 0.6076508051 16.5350195236 3 0.6151002866 16.7377302260 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.750544040136617 @@ 4 2 -459.729039676040315 @@ 4 3 -459.721590194573082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9209 % Double Excitation Contribution (+/-): 0.1927 % / 0.8864 % ||T1||/||T2|| : 9.5744 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 | | 0.694216 | | 3 2 | 1 1 | 9 | | 0.694216 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022881 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6048 % Double Excitation Contribution (+/-): 0.2157 % / 1.1795 % ||T1||/||T2|| : 8.4068 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 | | 0.696918 | | 3 2 | 1 1 | 9 | | -0.696918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029115 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0418 % Double Excitation Contribution (+/-): 0.1530 % / 0.8053 % ||T1||/||T2|| : 10.1665 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 | | 0.691467 | | 3 2 | 2 1 | 10 | | 0.691467 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020719 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019578 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= 0.615100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586146 15.949856 2 0.607651 16.535018 3 0.615100 16.737733 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 -459.721590096190084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9209 % Double Excitation Contribution (+/-): 0.1927 % / 0.8864 % ||T1||/||T2|| : 9.5744 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 | | 0.694216 | | 3 2 | 1 1 | 9 | | 0.694216 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022881 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6048 % Double Excitation Contribution (+/-): 0.2157 % / 1.1795 % ||T1||/||T2|| : 8.4068 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 | | 0.696918 | | 3 2 | 1 1 | 9 | | -0.696918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029115 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0418 % Double Excitation Contribution (+/-): 0.1530 % / 0.8053 % ||T1||/||T2|| : 10.1665 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 | | 0.691467 | | 3 2 | 2 1 | 10 | | 0.691467 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020719 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019578 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= 0.607651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586147 15.949860 2 0.607650 16.535002 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.729040306077479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9209 % Double Excitation Contribution (+/-): 0.1927 % / 0.8864 % ||T1||/||T2|| : 9.5744 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 | | 0.694216 | | 3 2 | 1 1 | 9 | | 0.694216 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022881 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6048 % Double Excitation Contribution (+/-): 0.2157 % / 1.1795 % ||T1||/||T2|| : 8.4068 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 | | 0.696918 | | 3 2 | 1 1 | 9 | | -0.696918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029115 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023624 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.586147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586173 15.950577 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.750517532004892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9223 % Double Excitation Contribution (+/-): 0.1924 % / 0.8852 % ||T1||/||T2|| : 9.5809 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 | | 0.694222 | | 3 2 | 1 1 | 9 | | 0.694222 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022858 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020762 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1052985325 Total MP2 energy: -460.3090405253 Total CC2 energy: -460.3095935034 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4930221 | 13.41581 | 108205.840 | 96.95 | | ^1A1 | 2 | 0.6113656 | 16.63610 | 134179.241 | 97.85 | | ^1A1 | 3 | 0.6360806 | 17.30863 | 139603.562 | 97.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4147525 | 11.28599 | 91027.640 | 99.33 | | ^3A1 | 2 | 0.5610639 | 15.26733 | 123139.295 | 99.52 | | ^3A1 | 3 | 0.5760210 | 15.67433 | 126422.002 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3216268 | 8.75191 | 70588.921 | 96.94 | | ^1B1 | 2 | 0.4759330 | 12.95080 | 104455.223 | 97.10 | | ^1B1 | 3 | 0.5661955 | 15.40696 | 124265.541 | 97.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2986790 | 8.12747 | 65552.472 | 99.16 | | ^3B1 | 2 | 0.4483928 | 12.20139 | 98410.844 | 99.18 | | ^3B1 | 3 | 0.5504800 | 14.97932 | 120816.384 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3216268 | 8.75191 | 70588.921 | 96.94 | | ^1B2 | 2 | 0.4759330 | 12.95080 | 104455.223 | 97.10 | | ^1B2 | 3 | 0.5661955 | 15.40696 | 124265.541 | 97.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2986790 | 8.12747 | 65552.472 | 99.16 | | ^3B2 | 2 | 0.4483928 | 12.20139 | 98410.844 | 99.18 | | ^3B2 | 3 | 0.5504800 | 14.97932 | 120816.384 | 99.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6113658 | 16.63611 | 134179.286 | 97.44 | | ^1A2 | 2 | 0.6139528 | 16.70651 | 134747.070 | 97.57 | | ^1A2 | 3 | 0.6494379 | 17.67210 | 142535.138 | 97.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5912327 | 16.08826 | 129760.574 | 99.34 | | ^3A2 | 2 | 0.6157201 | 16.75460 | 135134.948 | 99.23 | | ^3A2 | 3 | 0.6200802 | 16.87324 | 136091.864 | 99.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8165714158 2 ^1A1 -459.6982278939 3 ^1A1 -459.6735128658 1 ^3A1 -459.8948410524 2 ^3A1 -459.7485295870 3 ^3A1 -459.7335724751 1 ^1B1 -459.9879667125 2 ^1B1 -459.8336604829 3 ^1B1 -459.7433980311 1 ^3B1 -460.0109144610 2 ^3B1 -459.8612007013 3 ^3B1 -459.7591135479 1 ^1B2 -459.9879667125 2 ^1B2 -459.8336604829 3 ^1B2 -459.7433980311 1 ^3B2 -460.0109144610 2 ^3B2 -459.8612007013 3 ^3B2 -459.7591135479 1 ^1A2 -459.6982276865 2 ^1A2 -459.6956406736 3 ^1A2 -459.6601556218 1 ^3A2 -459.7183608218 2 ^3A2 -459.6938733708 3 ^3A2 -459.6895133410 Total SCF energy: -460.1052985325 Total RSTAR energy: -460.3095935034 Total CCSD energy: -460.3289136176 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4889492 | 13.30498 | 107311.936 | 95.52 | | ^1A1 | 2 | 0.6059467 | 16.48865 | 132989.917 | 96.62 | | ^1A1 | 3 | 0.6295064 | 17.12974 | 138160.684 | 95.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4111509 | 11.18798 | 90237.183 | 99.06 | | ^3A1 | 2 | 0.5591817 | 15.21611 | 122726.188 | 99.33 | | ^3A1 | 3 | 0.5725309 | 15.57936 | 125656.012 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3182864 | 8.66101 | 69855.785 | 95.60 | | ^1B1 | 2 | 0.4719990 | 12.84375 | 103591.799 | 95.88 | | ^1B1 | 3 | 0.5610983 | 15.26826 | 123146.850 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2963184 | 8.06324 | 65034.380 | 98.89 | | ^3B1 | 2 | 0.4457817 | 12.13034 | 97837.776 | 98.96 | | ^3B1 | 3 | 0.5465539 | 14.87249 | 119954.705 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3182864 | 8.66101 | 69855.785 | 95.60 | | ^1B2 | 2 | 0.4719990 | 12.84375 | 103591.799 | 95.88 | | ^1B2 | 3 | 0.5610983 | 15.26826 | 123146.850 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2963184 | 8.06324 | 65034.380 | 98.89 | | ^3B2 | 2 | 0.4457817 | 12.13034 | 97837.776 | 98.96 | | ^3B2 | 3 | 0.5465539 | 14.87249 | 119954.705 | 98.89 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6059452 | 16.48861 | 132989.606 | 95.99 | | ^1A2 | 2 | 0.6081193 | 16.54777 | 133466.754 | 96.17 | | ^1A2 | 3 | 0.6418953 | 17.46686 | 140879.737 | 96.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5876577 | 15.99098 | 128975.963 | 99.07 | | ^3A2 | 2 | 0.6091919 | 16.57695 | 133702.161 | 98.83 | | ^3A2 | 3 | 0.6155730 | 16.75059 | 135102.646 | 99.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8399644575 2 ^1A1 -459.7229669660 3 ^1A1 -459.6994072154 1 ^3A1 -459.9177627570 2 ^3A1 -459.7697319559 3 ^3A1 -459.7563826971 1 ^1B1 -460.0106272377 2 ^1B1 -459.8569146466 3 ^1B1 -459.7678152769 1 ^3B1 -460.0325951747 2 ^3B1 -459.8831319072 3 ^3B1 -459.7823597600 1 ^1B2 -460.0106272377 2 ^1B2 -459.8569146466 3 ^1B2 -459.7678152769 1 ^3B2 -460.0325951747 2 ^3B2 -459.8831319072 3 ^3B2 -459.7823597600 1 ^1A2 -459.7229683836 2 ^1A2 -459.7207943338 3 ^1A2 -459.6870183001 1 ^3A2 -459.7412558861 2 ^3A2 -459.7197217429 3 ^3A2 -459.7133406629 Total SCF energy: -460.1052985325 Total RSTAR energy: -460.3289136176 Total CC3 energy: -460.3366904812 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4866628 | 13.24277 | 106810.142 | 94.68 | | ^1A1 | 2 | 0.6040329 | 16.43657 | 132569.895 | 96.07 | | ^1A1 | 3 | 0.6277981 | 17.08325 | 137785.745 | 94.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4106116 | 11.17331 | 90118.818 | 98.91 | | ^3A1 | 2 | 0.5583611 | 15.19378 | 122546.094 | 99.23 | | ^3A1 | 3 | 0.5716274 | 15.55477 | 125457.716 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3158822 | 8.59559 | 69328.130 | 94.87 | | ^1B1 | 2 | 0.4701601 | 12.79371 | 103188.218 | 95.22 | | ^1B1 | 3 | 0.5587783 | 15.20513 | 122637.654 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2947446 | 8.02041 | 64688.953 | 98.70 | | ^3B1 | 2 | 0.4445723 | 12.09743 | 97572.344 | 98.77 | | ^3B1 | 3 | 0.5446917 | 14.82182 | 119546.019 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3158822 | 8.59559 | 69328.130 | 94.87 | | ^1B2 | 2 | 0.4701601 | 12.79371 | 103188.218 | 95.22 | | ^1B2 | 3 | 0.5587783 | 15.20513 | 122637.654 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2947446 | 8.02041 | 64688.953 | 98.70 | | ^3B2 | 2 | 0.4445723 | 12.09743 | 97572.344 | 98.77 | | ^3B2 | 3 | 0.5446917 | 14.82182 | 119546.019 | 98.67 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6040310 | 16.43652 | 132569.488 | 95.34 | | ^1A2 | 2 | 0.6063141 | 16.49865 | 133070.562 | 95.59 | | ^1A2 | 3 | 0.6410072 | 17.44269 | 140684.816 | 95.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5861729 | 15.95058 | 128650.091 | 98.92 | | ^3A2 | 2 | 0.6076502 | 16.53500 | 133363.797 | 98.60 | | ^3A2 | 3 | 0.6151004 | 16.73773 | 134998.929 | 99.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8500276599 2 ^1A1 -459.7326575906 3 ^1A1 -459.7088924285 1 ^3A1 -459.9260789301 2 ^3A1 -459.7783293872 3 ^3A1 -459.7650630603 1 ^1B1 -460.0208082743 2 ^1B1 -459.8665303611 3 ^1B1 -459.7779122081 1 ^3B1 -460.0419459235 2 ^3B1 -459.8921181672 3 ^3B1 -459.7919987357 1 ^1B2 -460.0208082743 2 ^1B2 -459.8665303611 3 ^1B2 -459.7779122081 1 ^3B2 -460.0419459235 2 ^3B2 -459.8921181672 3 ^3B2 -459.7919987357 1 ^1A2 -459.7326594429 2 ^1A2 -459.7303763815 3 ^1A2 -459.6956832903 1 ^3A2 -459.7505175320 2 ^3A2 -459.7290403061 3 ^3A2 -459.7215900962 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 891.420 248.126 Date and time (Linux) : Thu Jan 16 08:39:09 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 minutes 52 seconds Total wall time used in DALTON: 4 minutes 8 seconds Date and time (Linux) : Thu Jan 16 08:39:09 2020 Host name : nazare094.cluster