************************************************************************ *************** 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 09:30:24 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=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 0.24 seconds Total CPU time used in HERMIT: 0.29 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 09:30:25 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 -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 : 0.113 0.028 .-----------------------------------. | --- 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 09:30:25 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 09:30:25 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.3509377623690284 Iter. 1: Coupled cluster CC2 energy : -460.3509213510895393 Iter. 2: Coupled cluster CC2 energy : -460.3517576888411895 Iter. 3: Coupled cluster CC2 energy : -460.3517964663167845 Iter. 4: Coupled cluster CC2 energy : -460.3517755139112637 Iter. 5: Coupled cluster CC2 energy : -460.3517763852883036 Iter. 6: Coupled cluster CC2 energy : -460.3517768463814264 Iter. 7: Coupled cluster CC2 energy : -460.3517767026600040 Iter. 8: Coupled cluster CC2 energy : -460.3517766967755733 CC2 energy converged to within 0.10D-07 is -460.351776696776 Final 2-norm of the CC vector function: 9.14648814D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1052985325 Total MP2 energy: -460.3509377624 Total CC2 energy: -460.3517766968 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.116 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4924090231 13.3991311169 2 0.6108862472 16.6230603806 3 0.6353064220 17.2875671392 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.859367673644215 @@ 1 2 -459.740890449593678 @@ 1 3 -459.716470274808387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9376 % Double Excitation Contribution : 3.0624 % ||T1||/||T2|| : 5.6262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.951874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.042138 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.043328 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.051890 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.042346 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.041750 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.042346 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.041750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.196914 Printed all double excitations greater than 0.035000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8394 % Double Excitation Contribution : 2.1606 % ||T1||/||T2|| : 6.7292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.696188 | | 3 3 | 1 2 | 136 | | -0.696188 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.041945 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.041945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1100 % Double Excitation Contribution : 2.8900 % ||T1||/||T2|| : 5.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.834402 | | 2 2 | 2 2 | 117 | | -0.327180 | | 3 3 | 2 2 | 137 | | -0.327180 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.046736 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.040087 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.040087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.034000 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.116 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4143409820 11.2747916557 2 0.5609855121 15.2651923055 3 0.5754103486 15.6577120749 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.937435714753462 @@ 1 2 -459.790791184691727 @@ 1 3 -459.776366348148997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3228 % Double Excitation Contribution (+/-): 0.1872 % / 0.4899 % ||T1||/||T2|| : 12.1110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.881550 | | 1 1 | 2 5 | 86 | | -0.377633 | | 1 1 | 4 5 | 88 | | -0.231996 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.019734 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018095 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5094 % Double Excitation Contribution (+/-): 0.1914 % / 0.2992 % ||T1||/||T2|| : 14.2420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.679298 | | 3 3 | 1 2 | 136 | | 0.679298 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.024283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.014009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3407 % Double Excitation Contribution (+/-): 0.1899 % / 0.4694 % ||T1||/||T2|| : 12.2752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.320783 | | 1 1 | 2 5 | 86 | | 0.596632 | | 2 2 | 2 2 | 117 | | 0.479998 | | 3 3 | 2 2 | 137 | | 0.479998 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.005358 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.011225 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.005144 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.005694 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.005257 | | 1 1 1 1 | 3 2 4 4 | 66 65 | (-) 2210 | -0.003603 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.010748 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.008743 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.004773 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.006789 | | 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.005031 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | 0.004150 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.005836 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.005371 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.007354 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | -0.006956 | | 1 1 1 1 | 6 1 5 5 | 90 85 | (-) 4090 | -0.003731 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.011917 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.004560 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.005585 | | 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | 0.006883 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | 0.004449 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.004279 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.003847 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.009047 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.015630 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.003292 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004059 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.010896 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.012364 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.006016 | | 2 1 2 1 | 3 1 2 5 | 118 85 | (-) 6988 | 0.003747 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004185 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | -0.005446 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.011491 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.004973 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005186 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.007435 | | 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | 0.004180 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.004162 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.004564 | | 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | 0.004138 | | 2 1 2 1 | 2 4 2 5 | 117 88 | (-) 6874 | 0.003256 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.003530 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004272 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004572 | | 2 1 2 1 | 2 7 2 5 | 117 91 | (+) 6877 | -0.004100 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.004308 | | 2 1 2 1 | 2 9 2 5 | 117 93 | (+) 6879 | -0.004151 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | 0.004449 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.004279 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.003847 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.009047 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.015630 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.003292 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004059 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.010896 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.012364 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.006016 | | 3 1 3 1 | 3 1 2 5 | 138 85 | (-) 9538 | 0.003747 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004185 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | -0.005446 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.011491 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.004973 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005186 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.007435 | | 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | 0.004180 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.004162 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.004564 | | 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | 0.004138 | | 3 1 3 1 | 2 4 2 5 | 137 88 | (-) 9404 | 0.003256 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.003530 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004272 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004572 | | 3 1 3 1 | 2 7 2 5 | 137 91 | (+) 9407 | -0.004100 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.004308 | | 3 1 3 1 | 2 9 2 5 | 137 93 | (+) 9409 | -0.004151 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.007137 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.003966 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005076 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005076 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.004415 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.004372 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.004372 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.007137 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004171 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.004736 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.003354 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.007633 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.010050 | | 1 2 2 1 | 5 1 2 5 | 76 41 | (-) 13476 | -0.003759 | | 1 2 2 1 | 9 2 2 5 | 80 42 | (-) 13787 | -0.003343 | | 1 2 2 1 | 13 2 2 5 | 84 42 | (-) 14113 | -0.005010 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.003772 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004059 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.010050 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004272 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | 0.003759 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.005010 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.004531 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.004531 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.006899 | | 4 1 3 2 | 1 13 2 2 | 97 84 | (+) 15325 | 0.006899 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004171 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.004736 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.003354 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004059 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.010050 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004272 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | 0.003759 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.005010 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.007633 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.010050 | | 1 3 3 1 | 5 1 2 5 | 84 41 | (-) 19162 | 0.003759 | | 1 3 3 1 | 9 2 2 5 | 88 42 | (-) 19505 | -0.003343 | | 1 3 3 1 | 13 2 2 5 | 92 42 | (-) 19863 | 0.005010 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.003772 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.004531 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.004531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003248 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3209392004 8.7331998896 2 0.4752419488 12.9319912610 3 0.5654541152 15.3867891808 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.030837496395009 @@ 2 2 -459.876534747992025 @@ 2 3 -459.786322581611557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9244 % Double Excitation Contribution : 3.0756 % ||T1||/||T2|| : 5.6138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.944572 | | 1 2 | 2 2 | 73 | | -0.212558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.053455 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.044114 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.037133 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.049735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0884 % Double Excitation Contribution : 2.9116 % ||T1||/||T2|| : 5.7746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.216351 | | 1 2 | 2 2 | 73 | | 0.926425 | | 1 2 | 3 2 | 74 | | 0.211045 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.057183 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.038487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197067 Printed all double excitations greater than 0.034127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1377 % Double Excitation Contribution : 2.8623 % ||T1||/||T2|| : 5.8255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.216481 | | 1 2 | 3 2 | 74 | | 0.956107 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.067493 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.047409 | | 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.034280 | | 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.034280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197117 Printed all double excitations greater than 0.033837 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2982080046 8.1146525869 2 0.4477207544 12.1831014657 3 0.5498680894 14.9626718459 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.053568692204863 @@ 2 2 -459.904055942414686 @@ 2 3 -459.801908607359394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1494 % Double Excitation Contribution (+/-): 0.2145 % / 0.6361 % ||T1||/||T2|| : 10.7965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.925233 | | 1 2 | 2 2 | 73 | | -0.298835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.026632 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.018647 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.020322 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.021829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1780 % Double Excitation Contribution (+/-): 0.2250 % / 0.5970 % ||T1||/||T2|| : 10.9842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.295819 | | 1 2 | 2 2 | 73 | | 0.897067 | | 1 2 | 3 2 | 74 | | 0.278257 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.018479 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.018890 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.018371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1738 % Double Excitation Contribution (+/-): 0.2180 % / 0.6083 % ||T1||/||T2|| : 10.9558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.272972 | | 1 2 | 3 2 | 74 | | 0.948265 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.024546 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.018180 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3209392004 8.7331998896 2 0.4752419488 12.9319912610 3 0.5654541152 15.3867891808 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.030837496395066 @@ 3 2 -459.876534747992082 @@ 3 3 -459.786322581611557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9244 % Double Excitation Contribution : 3.0756 % ||T1||/||T2|| : 5.6138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.944572 | | 1 3 | 2 2 | 81 | | -0.212558 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.037133 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.049735 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.044114 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.053455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0884 % Double Excitation Contribution : 2.9116 % ||T1||/||T2|| : 5.7746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.216351 | | 1 3 | 2 2 | 81 | | 0.926425 | | 1 3 | 3 2 | 82 | | 0.211045 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.038487 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.057183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197067 Printed all double excitations greater than 0.034127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1377 % Double Excitation Contribution : 2.8623 % ||T1||/||T2|| : 5.8255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.216481 | | 1 3 | 3 2 | 82 | | 0.956107 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.034280 | | 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.034280 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.047409 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.067493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197117 Printed all double excitations greater than 0.033837 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2982080046 8.1146525869 2 0.4477207544 12.1831014657 3 0.5498680894 14.9626718459 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.053568692204863 @@ 3 2 -459.904055942414686 @@ 3 3 -459.801908607359451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1494 % Double Excitation Contribution (+/-): 0.2145 % / 0.6361 % ||T1||/||T2|| : 10.7965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.925233 | | 1 3 | 2 2 | 81 | | -0.298835 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.021829 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.020322 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.026632 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.018647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1780 % Double Excitation Contribution (+/-): 0.2250 % / 0.5970 % ||T1||/||T2|| : 10.9842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.295819 | | 1 3 | 2 2 | 81 | | 0.897067 | | 1 3 | 3 2 | 82 | | 0.278257 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.018371 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.018890 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.018479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1738 % Double Excitation Contribution (+/-): 0.2180 % / 0.6083 % ||T1||/||T2|| : 10.9558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.272972 | | 1 3 | 3 2 | 82 | | 0.948265 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023278 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.024546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.018180 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6108863251 16.6230625017 2 0.6135025943 16.6942548076 3 0.6484813080 17.6460740257 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.740890371645833 @@ 4 2 -459.738274102463492 @@ 4 3 -459.703295388749780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4286 % Double Excitation Contribution : 2.5714 % ||T1||/||T2|| : 6.1554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.694731 | | 3 2 | 1 2 | 31 | | 0.694719 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044830 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.038880 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044832 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.038882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5563 % Double Excitation Contribution : 2.4437 % ||T1||/||T2|| : 6.3183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.693153 | | 3 2 | 1 2 | 31 | | -0.693150 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036505 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036505 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036505 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7052 % Double Excitation Contribution : 2.2948 % ||T1||/||T2|| : 6.5251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.693049 | | 3 2 | 2 2 | 32 | | -0.693067 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.030857 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.030857 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.030856 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.030856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030297 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5909223692 16.0798156267 2 0.6152609161 16.7421011770 3 0.6192504103 16.8506608359 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.760854327568666 @@ 4 2 -459.736515780690809 @@ 4 3 -459.732526286511245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3302 % Double Excitation Contribution (+/-): 0.1723 % / 0.4975 % ||T1||/||T2|| : 12.1781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.695210 | | 3 2 | 1 2 | 31 | | 0.695211 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016834 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2211 % Double Excitation Contribution (+/-): 0.1745 % / 0.6044 % ||T1||/||T2|| : 11.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.699343 | | 3 2 | 1 2 | 31 | | -0.699342 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021467 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4327 % Double Excitation Contribution (+/-): 0.1383 % / 0.4290 % ||T1||/||T2|| : 13.2388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.692563 | | 3 2 | 2 2 | 32 | | 0.692560 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004233 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004233 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005559 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005559 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.004878 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.007950 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.005492 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.014305 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.003187 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.003315 | | 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.004160 | | 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.003301 | | 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | 0.004319 | | 1 2 3 1 | 5 2 2 5 | 84 42 | (-) 4184 | -0.003379 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003480 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.004654 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006871 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.005492 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.014304 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003480 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.004654 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.003187 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006871 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.003314 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.004879 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.007950 | | 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.004160 | | 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.003301 | | 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | -0.004319 | | 3 1 1 2 | 2 21 5 2 | 42 92 | (-) 9142 | -0.003379 | | 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.004663 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003314 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004501 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003314 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.005856 | | 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | 0.004244 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.003827 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.005345 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.005858 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | 0.003814 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | 0.004244 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.003274 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.003826 | | 1 1 3 2 | 21 13 1 2 | 79 84 | (-) 8379 | 0.003487 | | 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | 0.004501 | | 1 1 3 2 | 5 13 2 2 | 84 84 | (-) 8384 | -0.003477 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004501 | | 1 1 3 2 | 18 16 1 2 | 76 87 | (-) 8676 | 0.003487 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | -0.004764 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | 0.004501 | | 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | -0.004682 | | 1 1 3 2 | 18 21 1 2 | 76 92 | (-) 9176 | 0.003477 | | 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | 0.003418 | | 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.004663 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.003595 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.006555 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.008431 | | 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | -0.003067 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.007228 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.004557 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.004913 | | 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.004445 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005138 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005776 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005251 | | 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003165 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003964 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007541 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | 0.004159 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.003651 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.003589 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.005474 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.004573 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.003436 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | -0.003628 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | 0.003580 | | 3 1 2 1 | 2 14 2 4 | 32 77 | (+) 14592 | 0.003100 | | 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | 0.004282 | | 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.004070 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.006612 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004195 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003081 | | 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.003767 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.003032 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.005408 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.003550 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.004189 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005457 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.010053 | | 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.004155 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004085 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.004877 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.007596 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005283 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.007453 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003194 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.003737 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | 0.003706 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | -0.005999 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.003032 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.004189 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005457 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.003595 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.006555 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.008431 | | 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | -0.003067 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.007227 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.004557 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.003550 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007542 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | 0.004159 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.003651 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.003590 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.005475 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.004573 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.003437 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | -0.003628 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | 0.003580 | | 2 2 3 2 | 2 10 2 2 | 52 125 | (+) 17492 | -0.003100 | | 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | -0.004282 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.005408 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.004913 | | 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.004446 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005776 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.004877 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.007596 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005283 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.007454 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003194 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.003737 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | 0.003706 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | -0.005999 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003964 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.010053 | | 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.004155 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004085 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.004070 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005138 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.006613 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004196 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003081 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005251 | | 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003165 | | 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.003767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.003013 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3517766967755733 Iter. 1: Coupled cluster CCSD energy : -460.3648398596075140 Iter. 2: Coupled cluster CCSD energy : -460.3691272186279662 Iter. 3: Coupled cluster CCSD energy : -460.3690630093964842 Iter. 4: Coupled cluster CCSD energy : -460.3690674955346367 Iter. 5: Coupled cluster CCSD energy : -460.3690716155904852 Iter. 6: Coupled cluster CCSD energy : -460.3690714795059762 Iter. 7: Coupled cluster CCSD energy : -460.3690716467209540 Iter. 8: Coupled cluster CCSD energy : -460.3690716513073085 CCSD energy converged to within 0.10D-07 is -460.369071651307 Final 2-norm of the CC vector function: 2.00912455D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1052985325 Total RSTAR energy: -460.3517766968 Total CCSD energy: -460.3690716513 +--------------------------------------------+ ! 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: 22660 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 0.4886480518 13.2967898799 2 0.6055984782 16.4791728673 3 0.6289494098 17.1145840393 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.880423599547896 @@ 1 2 -459.763473173104501 @@ 1 3 -459.740122241486347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5902 % Double Excitation Contribution : 4.4098 % ||T1||/||T2|| : 4.6559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.942318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.047016 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.051830 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.060095 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.042323 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.045234 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.045234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.195541 Printed all double excitations greater than 0.041999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6692 % Double Excitation Contribution : 3.3308 % ||T1||/||T2|| : 5.3873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.691611 | | 3 3 | 1 2 | 136 | | -0.691611 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.051710 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.051710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196641 Printed all double excitations greater than 0.036501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4951 % Double Excitation Contribution : 4.5049 % ||T1||/||T2|| : 4.6042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.824307 | | 2 2 | 2 2 | 117 | | -0.324167 | | 3 3 | 2 2 | 137 | | -0.324167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.058177 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.044963 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.044963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042449 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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 0.4108201150 11.1789839894 2 0.5590057173 15.2113193481 3 0.5719260925 15.5629006414 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.958251536345529 @@ 1 2 -459.810065934041631 @@ 1 3 -459.797145558856471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0668 % Double Excitation Contribution (+/-): 0.1885 % / 0.7448 % ||T1||/||T2|| : 10.3031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.878673 | | 1 1 | 2 5 | 86 | | -0.380121 | | 1 1 | 4 5 | 88 | | -0.234628 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.023515 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020121 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3333 % Double Excitation Contribution (+/-): 0.2309 % / 0.4358 % ||T1||/||T2|| : 12.2065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.674328 | | 3 3 | 1 2 | 136 | | 0.674328 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.028108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1083 % Double Excitation Contribution (+/-): 0.1929 % / 0.6988 % ||T1||/||T2|| : 10.5423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.323579 | | 1 1 | 2 5 | 86 | | 0.601442 | | 2 2 | 2 2 | 117 | | 0.467544 | | 3 3 | 2 2 | 137 | | 0.467544 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.018989 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.018989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018886 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3177495444 8.6464049361 2 0.4714217683 12.8280388610 3 0.5605758556 15.2540449852 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.051322106875034 @@ 2 2 -459.897649883050235 @@ 2 3 -459.808495795719182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6522 % Double Excitation Contribution : 4.3478 % ||T1||/||T2|| : 4.6904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.934277 | | 1 2 | 2 2 | 73 | | -0.223824 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.058750 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.043096 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.050488 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.060931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195604 Printed all double excitations greater than 0.041703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9300 % Double Excitation Contribution : 4.0700 % ||T1||/||T2|| : 4.8549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.229800 | | 1 2 | 2 2 | 73 | | 0.914578 | | 1 2 | 3 2 | 74 | | 0.220575 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.044530 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.066563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195888 Printed all double excitations greater than 0.040348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8584 % Double Excitation Contribution : 4.1416 % ||T1||/||T2|| : 4.8110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.225599 | | 1 2 | 3 2 | 74 | | 0.946795 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.081278 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.051985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195815 Printed all double excitations greater than 0.040702 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.2958802481 8.0513111109 2 0.4451406770 12.1128939894 3 0.5460726933 14.8593938634 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.073191403219255 @@ 2 2 -459.923930974303346 @@ 2 3 -459.822998958027483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8989 % Double Excitation Contribution (+/-): 0.1932 % / 0.9079 % ||T1||/||T2|| : 9.4771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.920589 | | 1 2 | 2 2 | 73 | | -0.306614 | | 1 2 | 4 2 | 75 | | -0.201021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.029848 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.026668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9693 % Double Excitation Contribution (+/-): 0.2050 % / 0.8257 % ||T1||/||T2|| : 9.7991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.302497 | | 1 2 | 2 2 | 73 | | 0.891215 | | 1 2 | 3 2 | 74 | | 0.286523 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.021775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9011 % Double Excitation Contribution (+/-): 0.2074 % / 0.8915 % ||T1||/||T2|| : 9.4870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.280586 | | 1 2 | 3 2 | 74 | | 0.944425 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029410 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.026852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020965 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3177495444 8.6464049361 2 0.4714217683 12.8280388610 3 0.5605758556 15.2540449852 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.051322106875034 @@ 3 2 -459.897649883050292 @@ 3 3 -459.808495795719239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6522 % Double Excitation Contribution : 4.3478 % ||T1||/||T2|| : 4.6904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.934277 | | 1 3 | 2 2 | 81 | | -0.223824 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.050488 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.060931 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.043096 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.058750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195604 Printed all double excitations greater than 0.041703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9300 % Double Excitation Contribution : 4.0700 % ||T1||/||T2|| : 4.8549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.229800 | | 1 3 | 2 2 | 81 | | 0.914578 | | 1 3 | 3 2 | 82 | | 0.220575 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.066563 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.044530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195888 Printed all double excitations greater than 0.040348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8584 % Double Excitation Contribution : 4.1416 % ||T1||/||T2|| : 4.8110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.225599 | | 1 3 | 3 2 | 82 | | 0.946795 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.051985 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.081278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195815 Printed all double excitations greater than 0.040702 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.2958802481 8.0513111109 2 0.4451406770 12.1128939894 3 0.5460726933 14.8593938634 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.073191403219255 @@ 3 2 -459.923930974303346 @@ 3 3 -459.822998958027483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8989 % Double Excitation Contribution (+/-): 0.1932 % / 0.9079 % ||T1||/||T2|| : 9.4771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.920589 | | 1 3 | 2 2 | 81 | | -0.306614 | | 1 3 | 4 2 | 83 | | -0.201021 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.026668 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.029848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9693 % Double Excitation Contribution (+/-): 0.2050 % / 0.8257 % ||T1||/||T2|| : 9.7991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.302497 | | 1 3 | 2 2 | 81 | | 0.891215 | | 1 3 | 3 2 | 82 | | 0.286523 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.021775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9011 % Double Excitation Contribution (+/-): 0.2074 % / 0.8915 % ||T1||/||T2|| : 9.4870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.280586 | | 1 3 | 3 2 | 82 | | 0.944425 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.026852 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020965 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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 0.6055983657 16.4791698072 2 0.6077972149 16.5390035371 3 0.6410043105 17.4426145729 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.763473285563066 @@ 4 2 -459.761274436382223 @@ 4 3 -459.728067340820985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0512 % Double Excitation Contribution : 3.9488 % ||T1||/||T2|| : 4.9319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689397 | | 3 2 | 1 2 | 31 | | 0.689396 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057010 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.046080 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057010 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.046080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196011 Printed all double excitations greater than 0.039743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2260 % Double Excitation Contribution : 3.7740 % ||T1||/||T2|| : 5.0495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687793 | | 3 2 | 1 2 | 31 | | -0.687792 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.043539 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.043539 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.043539 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.043539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196190 Printed all double excitations greater than 0.038853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2527 % Double Excitation Contribution : 3.7473 % ||T1||/||T2|| : 5.0681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.687131 | | 3 2 | 2 2 | 32 | | -0.687131 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.038759 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.038759 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.038759 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.038759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196217 Printed all double excitations greater than 0.038716 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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 0.5873637682 15.9829811668 2 0.6088611630 16.5679550361 3 0.6146626571 16.7258217220 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.781707883134857 @@ 4 2 -459.760210488338544 @@ 4 3 -459.754408994203231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0797 % Double Excitation Contribution (+/-): 0.1661 % / 0.7542 % ||T1||/||T2|| : 10.3760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.693591 | | 3 2 | 1 2 | 31 | | 0.693591 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.020269 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.020269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8450 % Double Excitation Contribution (+/-): 0.1761 % / 0.9788 % ||T1||/||T2|| : 9.2510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.697482 | | 3 2 | 1 2 | 31 | | -0.697482 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.027109 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.027109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1604 % Double Excitation Contribution (+/-): 0.1320 % / 0.7076 % ||T1||/||T2|| : 10.8674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.691338 | | 3 2 | 2 2 | 32 | | 0.691338 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.019563 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.019563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018326 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3690716513073085 Iter. 1: Coupled cluster CC3 energy : -460.3771656296839296 Iter. 2: Coupled cluster CC3 energy : -460.3775259095868932 Iter. 3: Coupled cluster CC3 energy : -460.3776420384884318 Iter. 4: Coupled cluster CC3 energy : -460.3776472732112666 Iter. 5: Coupled cluster CC3 energy : -460.3776456061484055 Iter. 6: Coupled cluster CC3 energy : -460.3776456309154241 Iter. 7: Coupled cluster CC3 energy : -460.3776456688748340 Iter. 8: Coupled cluster CC3 energy : -460.3776456391080387 Iter. 9: Coupled cluster CC3 energy : -460.3776456396743129 CC3 energy converged to within 0.10D-07 is -460.377645639674 Final 2-norm of the CC vector function: 1.63170824D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1052985325 Total RSTAR energy: -460.3690716513 Total CC3 energy: -460.3776456397 +--------------------------------------------+ ! 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: 22660 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= 0.628949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4862189559 13.2306908180 2 0.6036521680 16.4262110715 3 0.6273383829 17.0707457678 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.891426683815439 @@ 1 2 -459.773993471715812 @@ 1 3 -459.750307256735084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6553 % Double Excitation Contribution : 5.3447 % ||T1||/||T2|| : 4.2083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.938078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.051132 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.060787 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.066386 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.047422 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049605 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.048707 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049605 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.048707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.194582 Printed all double excitations greater than 0.046237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0716 % Double Excitation Contribution : 3.9284 % ||T1||/||T2|| : 4.9453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.689673 | | 3 3 | 1 2 | 136 | | -0.689673 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056063 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196032 Printed all double excitations greater than 0.039640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6490 % Double Excitation Contribution : 5.3510 % ||T1||/||T2|| : 4.2057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.822897 | | 2 2 | 2 2 | 117 | | -0.320094 | | 3 3 | 2 2 | 137 | | -0.320094 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.062961 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.048702 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.048702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.194575 Printed all double excitations greater than 0.046265 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= 0.627338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486220 13.230715 2 0.603653 16.426240 3 0.627340 17.070784 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 -459.750305870003672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6553 % Double Excitation Contribution : 5.3447 % ||T1||/||T2|| : 4.2083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.938079 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.051132 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.060787 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.066386 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.047422 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049605 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.048707 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049605 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.048707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.194582 Printed all double excitations greater than 0.046237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0716 % Double Excitation Contribution : 3.9284 % ||T1||/||T2|| : 4.9453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.689673 | | 3 3 | 1 2 | 136 | | -0.689673 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056063 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196032 Printed all double excitations greater than 0.039640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6490 % Double Excitation Contribution : 5.3510 % ||T1||/||T2|| : 4.2057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.822898 | | 2 2 | 2 2 | 117 | | -0.320094 | | 3 3 | 2 2 | 137 | | -0.320094 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.062961 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.048702 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.048702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.194575 Printed all double excitations greater than 0.046265 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= 0.603653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486251 13.231561 2 0.603684 16.427068 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 -459.773961983930974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6635 % Double Excitation Contribution : 5.3365 % ||T1||/||T2|| : 4.2117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.938127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.051093 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.060709 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.066324 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.047396 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049561 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.048630 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049561 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.048630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.194590 Printed all double excitations greater than 0.046202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0766 % Double Excitation Contribution : 3.9234 % ||T1||/||T2|| : 4.9485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.689691 | | 3 3 | 1 2 | 136 | | -0.689691 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056020 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196037 Printed all double excitations greater than 0.039615 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486395 13.235492 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486395 13.235489 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 -459.891250339659052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7093 % Double Excitation Contribution : 5.2907 % ||T1||/||T2|| : 4.2310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.938382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.050918 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.060230 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.066048 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.047178 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049390 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.048223 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049390 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.048223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.194637 Printed all double excitations greater than 0.046003 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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= 0.571926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4102320982 11.1629832393 2 0.5582910166 15.1918713527 3 0.5711727991 15.5424024859 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.967413541477526 @@ 1 2 -459.819354623109405 @@ 1 3 -459.806472840599895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9009 % Double Excitation Contribution (+/-): 0.2228 % / 0.8763 % ||T1||/||T2|| : 9.4858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.878876 | | 1 1 | 2 5 | 86 | | -0.378092 | | 1 1 | 4 5 | 88 | | -0.233974 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.025725 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021943 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2333 % Double Excitation Contribution (+/-): 0.2710 % / 0.4957 % ||T1||/||T2|| : 11.3767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.673524 | | 3 3 | 1 2 | 136 | | 0.673524 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.031464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9499 % Double Excitation Contribution (+/-): 0.2301 % / 0.8200 % ||T1||/||T2|| : 9.7070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.327323 | | 1 1 | 2 5 | 86 | | 0.619281 | | 2 2 | 2 2 | 117 | | 0.451039 | | 3 3 | 2 2 | 137 | | 0.451039 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.020769 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.020769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020495 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= 0.571173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410232 11.162976 2 0.558291 15.191873 3 0.571173 15.542401 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 -459.806472910796401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9009 % Double Excitation Contribution (+/-): 0.2228 % / 0.8763 % ||T1||/||T2|| : 9.4858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.878876 | | 1 1 | 2 5 | 86 | | -0.378091 | | 1 1 | 4 5 | 88 | | -0.233974 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.025725 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021943 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2333 % Double Excitation Contribution (+/-): 0.2710 % / 0.4957 % ||T1||/||T2|| : 11.3767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.673524 | | 3 3 | 1 2 | 136 | | 0.673524 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.031464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9499 % Double Excitation Contribution (+/-): 0.2301 % / 0.8200 % ||T1||/||T2|| : 9.7070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.327322 | | 1 1 | 2 5 | 86 | | 0.619282 | | 2 2 | 2 2 | 117 | | 0.451040 | | 3 3 | 2 2 | 137 | | 0.451040 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.020769 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.020769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020495 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= 0.558291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410228 11.162859 2 0.558292 15.191903 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 -459.819353460954687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9009 % Double Excitation Contribution (+/-): 0.2228 % / 0.8763 % ||T1||/||T2|| : 9.4858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.878877 | | 1 1 | 2 5 | 86 | | -0.378091 | | 1 1 | 4 5 | 88 | | -0.233974 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.025725 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021943 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2333 % Double Excitation Contribution (+/-): 0.2710 % / 0.4957 % ||T1||/||T2|| : 11.3767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.673524 | | 3 3 | 1 2 | 136 | | 0.673524 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.031464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017512 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410349 11.166153 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410349 11.166154 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 -459.967297025483504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9103 % Double Excitation Contribution (+/-): 0.2208 % / 0.8689 % ||T1||/||T2|| : 9.5273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.878942 | | 1 1 | 2 5 | 86 | | -0.378063 | | 1 1 | 4 5 | 88 | | -0.233980 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.025606 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021853 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020878 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.560576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3150458481 8.5728336177 2 0.4695949687 12.7783291176 3 0.5582576052 15.1909621838 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.062599791528044 @@ 2 2 -459.908050670927707 @@ 2 3 -459.819388034454960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8017 % Double Excitation Contribution : 5.1983 % ||T1||/||T2|| : 4.2705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.929254 | | 1 2 | 2 2 | 73 | | -0.225799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.065759 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.050550 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.054871 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.073310 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | -0.046901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194732 Printed all double excitations greater than 0.045599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2048 % Double Excitation Contribution : 4.7952 % ||T1||/||T2|| : 4.4558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.228907 | | 1 2 | 2 2 | 73 | | 0.911134 | | 1 2 | 3 2 | 74 | | 0.220193 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.048394 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.074202 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.044818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195146 Printed all double excitations greater than 0.043796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1086 % Double Excitation Contribution : 4.8914 % ||T1||/||T2|| : 4.4096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.226908 | | 1 2 | 3 2 | 74 | | 0.942589 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.088791 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195047 Printed all double excitations greater than 0.044233 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= 0.558258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315048 8.572887 2 0.469596 12.778363 3 0.558259 15.191005 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 -459.819386453113680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8017 % Double Excitation Contribution : 5.1983 % ||T1||/||T2|| : 4.2705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.929256 | | 1 2 | 2 2 | 73 | | -0.225792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.065760 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.050550 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.054871 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.073310 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | -0.046901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194732 Printed all double excitations greater than 0.045599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2048 % Double Excitation Contribution : 4.7952 % ||T1||/||T2|| : 4.4558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.228897 | | 1 2 | 2 2 | 73 | | 0.911136 | | 1 2 | 3 2 | 74 | | 0.220191 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.048394 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.074202 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.044818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195146 Printed all double excitations greater than 0.043796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1086 % Double Excitation Contribution : 4.8914 % ||T1||/||T2|| : 4.4096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.226903 | | 1 2 | 3 2 | 74 | | 0.942591 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.088791 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195047 Printed all double excitations greater than 0.044233 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= 0.469596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315167 8.576131 2 0.469688 12.780870 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 -459.907957289668502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8322 % Double Excitation Contribution : 5.1678 % ||T1||/||T2|| : 4.2838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.929472 | | 1 2 | 2 2 | 73 | | -0.225612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.065453 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.050222 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.054739 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.072827 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | -0.046742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194764 Printed all double excitations greater than 0.045465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2308 % Double Excitation Contribution : 4.7692 % ||T1||/||T2|| : 4.4685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.228802 | | 1 2 | 2 2 | 73 | | 0.911302 | | 1 2 | 3 2 | 74 | | 0.220189 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.048294 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.073911 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.044587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195173 Printed all double excitations greater than 0.043677 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315366 8.581537 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315366 8.581533 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 -460.062280094798552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8790 % Double Excitation Contribution : 5.1210 % ||T1||/||T2|| : 4.3044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.929790 | | 1 2 | 2 2 | 73 | | -0.225373 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.064999 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.049735 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.054536 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.072084 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | -0.046485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.194812 Printed all double excitations greater than 0.045259 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.546073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2941189311 8.0033832375 2 0.4439887515 12.0815485033 3 0.5442546078 14.8099212410 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.083526708576869 @@ 2 2 -459.933656888126620 @@ 2 3 -459.833391031871088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6824 % Double Excitation Contribution (+/-): 0.2351 % / 1.0825 % ||T1||/||T2|| : 8.6543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.919509 | | 1 2 | 2 2 | 73 | | -0.306351 | | 1 2 | 4 2 | 75 | | -0.201418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.033726 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.024013 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.032082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7601 % Double Excitation Contribution (+/-): 0.2579 % / 0.9819 % ||T1||/||T2|| : 8.9250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.300643 | | 1 2 | 2 2 | 73 | | 0.891408 | | 1 2 | 3 2 | 74 | | 0.284879 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.024206 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.022511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6703 % Double Excitation Contribution (+/-): 0.2541 % / 1.0756 % ||T1||/||T2|| : 8.6141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.280650 | | 1 2 | 3 2 | 74 | | 0.943283 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.026924 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.032432 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.030341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023063 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= 0.544255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294118 8.003366 2 0.443988 12.081520 3 0.544254 14.809906 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 -459.833391604478948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6824 % Double Excitation Contribution (+/-): 0.2351 % / 1.0825 % ||T1||/||T2|| : 8.6543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.919512 | | 1 2 | 2 2 | 73 | | -0.306342 | | 1 2 | 4 2 | 75 | | -0.201418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.033726 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.024014 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.032082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7602 % Double Excitation Contribution (+/-): 0.2579 % / 0.9819 % ||T1||/||T2|| : 8.9250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.300632 | | 1 2 | 2 2 | 73 | | 0.891413 | | 1 2 | 3 2 | 74 | | 0.284876 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.024206 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.022511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6703 % Double Excitation Contribution (+/-): 0.2541 % / 1.0756 % ||T1||/||T2|| : 8.6141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.280645 | | 1 2 | 3 2 | 74 | | 0.943285 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.026924 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.032432 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.030341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023063 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= 0.443988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294227 8.006324 2 0.444066 12.083644 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 -459.933579866252103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6911 % Double Excitation Contribution (+/-): 0.2333 % / 1.0756 % ||T1||/||T2|| : 8.6832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.919620 | | 1 2 | 2 2 | 73 | | -0.306197 | | 1 2 | 4 2 | 75 | | -0.201366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.033546 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.023849 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.031851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7689 % Double Excitation Contribution (+/-): 0.2556 % / 0.9755 % ||T1||/||T2|| : 8.9570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.300547 | | 1 2 | 2 2 | 73 | | 0.891493 | | 1 2 | 3 2 | 74 | | 0.284864 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.024107 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.022387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022191 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294383 8.010566 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294383 8.010567 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 -460.083262718409458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7027 % Double Excitation Contribution (+/-): 0.2311 % / 1.0662 % ||T1||/||T2|| : 8.7227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.919750 | | 1 2 | 2 2 | 73 | | -0.306026 | | 1 2 | 4 2 | 75 | | -0.201324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.033311 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.023639 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.031513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022779 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.560576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3150458481 8.5728336177 2 0.4695949687 12.7783291176 3 0.5582576052 15.1909621838 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.062599791528044 @@ 3 2 -459.908050670927707 @@ 3 3 -459.819388034454960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8017 % Double Excitation Contribution : 5.1983 % ||T1||/||T2|| : 4.2705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.929254 | | 1 3 | 2 2 | 81 | | -0.225799 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.054871 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.073310 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | -0.046901 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.050550 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.065759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194732 Printed all double excitations greater than 0.045599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2048 % Double Excitation Contribution : 4.7952 % ||T1||/||T2|| : 4.4558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.228907 | | 1 3 | 2 2 | 81 | | 0.911134 | | 1 3 | 3 2 | 82 | | 0.220193 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.044818 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.074202 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.048394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195146 Printed all double excitations greater than 0.043796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1086 % Double Excitation Contribution : 4.8914 % ||T1||/||T2|| : 4.4096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.226908 | | 1 3 | 3 2 | 82 | | 0.942589 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058860 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.088791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195047 Printed all double excitations greater than 0.044233 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= 0.558258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315048 8.572887 2 0.469596 12.778363 3 0.558259 15.191005 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 -459.819386453113680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8017 % Double Excitation Contribution : 5.1983 % ||T1||/||T2|| : 4.2705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.929256 | | 1 3 | 2 2 | 81 | | -0.225792 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.054871 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.073310 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | -0.046901 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.050550 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.065760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194732 Printed all double excitations greater than 0.045599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2048 % Double Excitation Contribution : 4.7952 % ||T1||/||T2|| : 4.4558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.228897 | | 1 3 | 2 2 | 81 | | 0.911136 | | 1 3 | 3 2 | 82 | | 0.220191 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.044818 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.074202 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.048394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195146 Printed all double excitations greater than 0.043796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1086 % Double Excitation Contribution : 4.8914 % ||T1||/||T2|| : 4.4096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.226903 | | 1 3 | 3 2 | 82 | | 0.942591 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058860 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.088791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195047 Printed all double excitations greater than 0.044233 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= 0.469596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315167 8.576131 2 0.469688 12.780870 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 -459.907957289668502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8322 % Double Excitation Contribution : 5.1678 % ||T1||/||T2|| : 4.2838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.929472 | | 1 3 | 2 2 | 81 | | -0.225612 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.054739 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.072827 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | -0.046742 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.050222 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.065453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194764 Printed all double excitations greater than 0.045465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2308 % Double Excitation Contribution : 4.7692 % ||T1||/||T2|| : 4.4685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.228802 | | 1 3 | 2 2 | 81 | | 0.911302 | | 1 3 | 3 2 | 82 | | 0.220189 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.044587 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.073911 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.048294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195173 Printed all double excitations greater than 0.043677 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315366 8.581537 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315366 8.581533 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 -460.062280094798552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8790 % Double Excitation Contribution : 5.1210 % ||T1||/||T2|| : 4.3044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.929790 | | 1 3 | 2 2 | 81 | | -0.225373 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.054536 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.072084 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | -0.046485 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.049735 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.064999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.194812 Printed all double excitations greater than 0.045259 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.546073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2941189311 8.0033832375 2 0.4439887515 12.0815485033 3 0.5442546078 14.8099212410 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.083526708576869 @@ 3 2 -459.933656888126620 @@ 3 3 -459.833391031871088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6824 % Double Excitation Contribution (+/-): 0.2351 % / 1.0825 % ||T1||/||T2|| : 8.6543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.919509 | | 1 3 | 2 2 | 81 | | -0.306351 | | 1 3 | 4 2 | 83 | | -0.201418 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.032082 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.024013 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.033726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7601 % Double Excitation Contribution (+/-): 0.2579 % / 0.9819 % ||T1||/||T2|| : 8.9250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.300643 | | 1 3 | 2 2 | 81 | | 0.891408 | | 1 3 | 3 2 | 82 | | 0.284879 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.022511 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.024206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6703 % Double Excitation Contribution (+/-): 0.2541 % / 1.0756 % ||T1||/||T2|| : 8.6141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.280650 | | 1 3 | 3 2 | 82 | | 0.943283 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.026924 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.030341 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.032432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023063 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= 0.544255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294118 8.003366 2 0.443988 12.081520 3 0.544254 14.809906 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 -459.833391604478948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6824 % Double Excitation Contribution (+/-): 0.2351 % / 1.0825 % ||T1||/||T2|| : 8.6543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.919512 | | 1 3 | 2 2 | 81 | | -0.306342 | | 1 3 | 4 2 | 83 | | -0.201418 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.032082 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.024014 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.033726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7602 % Double Excitation Contribution (+/-): 0.2579 % / 0.9819 % ||T1||/||T2|| : 8.9250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.300632 | | 1 3 | 2 2 | 81 | | 0.891413 | | 1 3 | 3 2 | 82 | | 0.284876 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.022511 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.024206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6703 % Double Excitation Contribution (+/-): 0.2541 % / 1.0756 % ||T1||/||T2|| : 8.6141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.280645 | | 1 3 | 3 2 | 82 | | 0.943285 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.026924 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.030341 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.032432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023063 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= 0.443988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294227 8.006324 2 0.444066 12.083644 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 -459.933579866252103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6911 % Double Excitation Contribution (+/-): 0.2333 % / 1.0756 % ||T1||/||T2|| : 8.6832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.919620 | | 1 3 | 2 2 | 81 | | -0.306197 | | 1 3 | 4 2 | 83 | | -0.201366 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.031851 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.023849 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.033546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7689 % Double Excitation Contribution (+/-): 0.2556 % / 0.9755 % ||T1||/||T2|| : 8.9570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.300547 | | 1 3 | 2 2 | 81 | | 0.891493 | | 1 3 | 3 2 | 82 | | 0.284864 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.022387 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.024107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022191 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294383 8.010566 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294383 8.010567 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 -460.083262718409458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7027 % Double Excitation Contribution (+/-): 0.2311 % / 1.0662 % ||T1||/||T2|| : 8.7227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.919750 | | 1 3 | 2 2 | 81 | | -0.306026 | | 1 3 | 4 2 | 83 | | -0.201324 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.031513 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.023639 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.033311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022779 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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= 0.641004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6036377512 16.4258187721 2 0.6059787633 16.4895209503 3 0.6402457618 17.4219734128 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.774007888452957 @@ 4 2 -459.771666876407153 @@ 4 3 -459.737399877887185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3441 % Double Excitation Contribution : 4.6559 % ||T1||/||T2|| : 4.5253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687057 | | 3 2 | 1 2 | 31 | | 0.687057 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060496 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051247 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060496 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5955 % Double Excitation Contribution : 4.4045 % ||T1||/||T2|| : 4.6588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685863 | | 3 2 | 1 2 | 31 | | -0.685863 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.048673 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.048673 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.048673 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.048673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7888 % Double Excitation Contribution : 4.2112 % ||T1||/||T2|| : 4.7693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.685727 | | 3 2 | 2 2 | 32 | | -0.685727 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009662 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009662 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.011149 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.011149 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009736 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009736 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.012545 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.020949 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.040788 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.015243 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.009442 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.040788 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009442 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.008659 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.016116 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | 0.018862 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.016116 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.018862 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.008516 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.040788 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.016116 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009442 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.018862 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.012545 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.008516 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.020949 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.008659 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.040788 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.016116 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.015243 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.009442 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | 0.018862 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.023490 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.015987 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.013760 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | -0.009943 | | 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.010464 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.023490 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.023490 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.015987 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.015987 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.013760 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.013760 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.023490 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.015987 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.013760 | | 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | -0.009943 | | 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.010464 | | 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | -0.009943 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | 0.009943 | | 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.010464 | | 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.010464 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.027627 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.010906 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.027627 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.010692 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | -0.011174 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.012096 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.012259 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.016904 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.010610 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011833 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.012572 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.011960 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.014233 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.009486 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011238 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.012572 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | 0.008475 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | 0.011960 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.008426 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.019019 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.009269 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.016904 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.008503 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.027627 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.012572 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.011960 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.014108 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.018212 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.029931 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.012259 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.013382 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.008395 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.016904 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010980 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.020317 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.019186 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.008406 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.015441 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.016904 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.014233 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.014108 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.018212 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.010906 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.027627 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.010692 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | 0.011174 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.009486 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011238 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.012572 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | -0.008475 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | 0.011960 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.012096 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.012259 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.016904 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.020317 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.019186 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.008406 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.015441 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.016904 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011833 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.029931 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.012259 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.013382 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.008395 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.016904 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010980 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.008426 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.019019 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.009269 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.010610 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.016904 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.008503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195744 Printed all double excitations greater than 0.008208 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= 0.640246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603638 16.425837 2 0.605979 16.489535 3 0.640246 17.421989 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 -459.737399306972520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3441 % Double Excitation Contribution : 4.6559 % ||T1||/||T2|| : 4.5253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687057 | | 3 2 | 1 2 | 31 | | 0.687057 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060496 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051247 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060496 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5955 % Double Excitation Contribution : 4.4045 % ||T1||/||T2|| : 4.6588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685863 | | 3 2 | 1 2 | 31 | | -0.685863 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.048673 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.048673 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.048673 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.048673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7888 % Double Excitation Contribution : 4.2112 % ||T1||/||T2|| : 4.7693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.685727 | | 3 2 | 2 2 | 32 | | -0.685727 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009662 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009662 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.011149 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.011149 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009736 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009736 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.012545 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.020949 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.040788 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.015243 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.009442 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.040788 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009442 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.008659 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.016116 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | 0.018862 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.016116 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.018862 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.008516 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.040788 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.016116 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009442 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.018862 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.012545 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.008516 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.020949 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.008659 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.040788 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.016116 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.015243 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.009442 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | 0.018862 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.023490 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.015987 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.013760 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | -0.009943 | | 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.010464 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.023490 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.023490 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.015987 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.015987 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.013760 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.013760 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.023490 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.015987 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.013760 | | 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | -0.009943 | | 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.010464 | | 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | -0.009943 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | 0.009943 | | 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.010464 | | 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.010464 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.027627 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.010906 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.027627 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.010692 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | -0.011174 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.012096 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.012259 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.016904 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.010610 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011833 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.012572 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.011960 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.014233 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.009486 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011238 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.012572 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | 0.008475 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | 0.011960 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.008426 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.019019 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.009269 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.016904 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.008503 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.027627 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.012572 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.011960 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.014108 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.018212 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.029931 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.012259 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.013382 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.008395 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.016904 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010980 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.020317 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.019186 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.008406 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.015441 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.016904 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.014233 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.014108 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.018212 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.010906 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.027627 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.010692 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | 0.011174 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.009486 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011238 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.012572 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | -0.008475 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | 0.011960 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.012096 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.012259 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.016904 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.020317 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.019186 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.008406 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.015441 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.016904 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011833 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.029931 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.012259 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.013382 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.008395 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.016904 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010980 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.008426 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.019019 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.009269 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.010610 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.016904 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.008503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195744 Printed all double excitations greater than 0.008208 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= 0.605979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603679 16.426953 2 0.606015 16.490500 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.771630906113955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3539 % Double Excitation Contribution : 4.6461 % ||T1||/||T2|| : 4.5303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687092 | | 3 2 | 1 2 | 31 | | 0.687092 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060440 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051177 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060440 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195299 Printed all double excitations greater than 0.043109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6027 % Double Excitation Contribution : 4.3973 % ||T1||/||T2|| : 4.6627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685889 | | 3 2 | 1 2 | 31 | | -0.685889 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.048614 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.048614 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.048614 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.048614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.041940 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.603679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603681 16.427007 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 -459.773964207046731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3539 % Double Excitation Contribution : 4.6461 % ||T1||/||T2|| : 4.5303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687092 | | 3 2 | 1 2 | 31 | | 0.687092 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060440 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051177 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060440 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195299 Printed all double excitations greater than 0.043109 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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= 0.614663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5859138516 15.9435269285 2 0.6073217458 16.5260653640 3 0.6143553434 16.7174592901 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.791731788121922 @@ 4 2 -459.770323893874831 @@ 4 3 -459.763290296295622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9218 % Double Excitation Contribution (+/-): 0.1938 % / 0.8844 % ||T1||/||T2|| : 9.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.694159 | | 3 2 | 1 2 | 31 | | 0.694159 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022864 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6070 % Double Excitation Contribution (+/-): 0.2165 % / 1.1765 % ||T1||/||T2|| : 8.4136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.696892 | | 3 2 | 1 2 | 31 | | -0.696892 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029040 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0434 % Double Excitation Contribution (+/-): 0.1534 % / 0.8031 % ||T1||/||T2|| : 10.1754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.691358 | | 3 2 | 2 2 | 32 | | 0.691358 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.020620 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.020620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019561 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= 0.614355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585914 15.943527 2 0.607322 16.526065 3 0.614355 16.717461 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 -459.763290234790077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9218 % Double Excitation Contribution (+/-): 0.1938 % / 0.8844 % ||T1||/||T2|| : 9.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.694159 | | 3 2 | 1 2 | 31 | | 0.694159 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022864 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6070 % Double Excitation Contribution (+/-): 0.2165 % / 1.1765 % ||T1||/||T2|| : 8.4136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.696892 | | 3 2 | 1 2 | 31 | | -0.696892 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029040 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0434 % Double Excitation Contribution (+/-): 0.1534 % / 0.8031 % ||T1||/||T2|| : 10.1754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.691358 | | 3 2 | 2 2 | 32 | | 0.691358 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.020620 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.020620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019561 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= 0.607322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585914 15.943531 2 0.607321 16.526050 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 -459.770324455564491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9218 % Double Excitation Contribution (+/-): 0.1938 % / 0.8844 % ||T1||/||T2|| : 9.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.694159 | | 3 2 | 1 2 | 31 | | 0.694159 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022864 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6070 % Double Excitation Contribution (+/-): 0.2165 % / 1.1765 % ||T1||/||T2|| : 8.4136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.696892 | | 3 2 | 1 2 | 31 | | -0.696892 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029040 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023605 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.585914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585940 15.944251 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 -459.791705172120146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9233 % Double Excitation Contribution (+/-): 0.1935 % / 0.8832 % ||T1||/||T2|| : 9.5852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.694164 | | 3 2 | 1 2 | 31 | | 0.694165 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022843 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020753 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1052985325 Total MP2 energy: -460.3509377624 Total CC2 energy: -460.3517766968 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4924090 | 13.39913 | 108071.288 | 96.94 | | ^1A1 | 2 | 0.6108862 | 16.62306 | 134074.033 | 97.84 | | ^1A1 | 3 | 0.6353064 | 17.28757 | 139433.641 | 97.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4143410 | 11.27479 | 90937.333 | 99.32 | | ^3A1 | 2 | 0.5609855 | 15.26519 | 123122.087 | 99.51 | | ^3A1 | 3 | 0.5754103 | 15.65771 | 126287.973 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3209392 | 8.73320 | 70438.012 | 96.92 | | ^1B1 | 2 | 0.4752419 | 12.93199 | 104303.551 | 97.09 | | ^1B1 | 3 | 0.5654541 | 15.38679 | 124102.832 | 97.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2982080 | 8.11465 | 65449.091 | 99.15 | | ^3B1 | 2 | 0.4477208 | 12.18310 | 98263.347 | 99.18 | | ^3B1 | 3 | 0.5498681 | 14.96267 | 120682.095 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3209392 | 8.73320 | 70438.012 | 96.92 | | ^1B2 | 2 | 0.4752419 | 12.93199 | 104303.551 | 97.09 | | ^1B2 | 3 | 0.5654541 | 15.38679 | 124102.832 | 97.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2982080 | 8.11465 | 65449.091 | 99.15 | | ^3B2 | 2 | 0.4477208 | 12.18310 | 98263.347 | 99.18 | | ^3B2 | 3 | 0.5498681 | 14.96267 | 120682.095 | 99.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6108863 | 16.62306 | 134074.050 | 97.43 | | ^1A2 | 2 | 0.6135026 | 16.69425 | 134648.254 | 97.56 | | ^1A2 | 3 | 0.6484813 | 17.64607 | 142325.195 | 97.71 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5909224 | 16.07982 | 129692.468 | 99.33 | | ^3A2 | 2 | 0.6152609 | 16.74210 | 135034.162 | 99.22 | | ^3A2 | 3 | 0.6192504 | 16.85066 | 135909.754 | 99.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8593676736 2 ^1A1 -459.7408904496 3 ^1A1 -459.7164702748 1 ^3A1 -459.9374357148 2 ^3A1 -459.7907911847 3 ^3A1 -459.7763663481 1 ^1B1 -460.0308374964 2 ^1B1 -459.8765347480 3 ^1B1 -459.7863225816 1 ^3B1 -460.0535686922 2 ^3B1 -459.9040559424 3 ^3B1 -459.8019086074 1 ^1B2 -460.0308374964 2 ^1B2 -459.8765347480 3 ^1B2 -459.7863225816 1 ^3B2 -460.0535686922 2 ^3B2 -459.9040559424 3 ^3B2 -459.8019086074 1 ^1A2 -459.7408903716 2 ^1A2 -459.7382741025 3 ^1A2 -459.7032953887 1 ^3A2 -459.7608543276 2 ^3A2 -459.7365157807 3 ^3A2 -459.7325262865 Total SCF energy: -460.1052985325 Total RSTAR energy: -460.3517766968 Total CCSD energy: -460.3690716513 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4886481 | 13.29679 | 107245.850 | 95.59 | | ^1A1 | 2 | 0.6055985 | 16.47917 | 132913.502 | 96.67 | | ^1A1 | 3 | 0.6289494 | 17.11458 | 138038.439 | 95.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4108201 | 11.17898 | 90164.592 | 99.07 | | ^3A1 | 2 | 0.5590057 | 15.21132 | 122687.573 | 99.33 | | ^3A1 | 3 | 0.5719261 | 15.56290 | 125523.267 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3177495 | 8.64640 | 69737.963 | 95.65 | | ^1B1 | 2 | 0.4714218 | 12.82804 | 103465.118 | 95.93 | | ^1B1 | 3 | 0.5605759 | 15.25404 | 123032.178 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2958802 | 8.05131 | 64938.208 | 98.90 | | ^3B1 | 2 | 0.4451407 | 12.11289 | 97697.085 | 98.97 | | ^3B1 | 3 | 0.5460727 | 14.85939 | 119849.102 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3177495 | 8.64640 | 69737.963 | 95.65 | | ^1B2 | 2 | 0.4714218 | 12.82804 | 103465.118 | 95.93 | | ^1B2 | 3 | 0.5605759 | 15.25404 | 123032.178 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2958802 | 8.05131 | 64938.208 | 98.90 | | ^3B2 | 2 | 0.4451407 | 12.11289 | 97697.085 | 98.97 | | ^3B2 | 3 | 0.5460727 | 14.85939 | 119849.102 | 98.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6055984 | 16.47917 | 132913.477 | 96.05 | | ^1A2 | 2 | 0.6077972 | 16.53900 | 133396.068 | 96.23 | | ^1A2 | 3 | 0.6410043 | 17.44261 | 140684.183 | 96.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5873638 | 15.98298 | 128911.445 | 99.08 | | ^3A2 | 2 | 0.6088612 | 16.56796 | 133629.578 | 98.85 | | ^3A2 | 3 | 0.6146627 | 16.72582 | 134902.859 | 99.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8804235995 2 ^1A1 -459.7634731731 3 ^1A1 -459.7401222415 1 ^3A1 -459.9582515363 2 ^3A1 -459.8100659340 3 ^3A1 -459.7971455589 1 ^1B1 -460.0513221069 2 ^1B1 -459.8976498831 3 ^1B1 -459.8084957957 1 ^3B1 -460.0731914032 2 ^3B1 -459.9239309743 3 ^3B1 -459.8229989580 1 ^1B2 -460.0513221069 2 ^1B2 -459.8976498831 3 ^1B2 -459.8084957957 1 ^3B2 -460.0731914032 2 ^3B2 -459.9239309743 3 ^3B2 -459.8229989580 1 ^1A2 -459.7634732856 2 ^1A2 -459.7612744364 3 ^1A2 -459.7280673408 1 ^3A2 -459.7817078831 2 ^3A2 -459.7602104883 3 ^3A2 -459.7544089942 Total SCF energy: -460.1052985325 Total RSTAR energy: -460.3690716513 Total CC3 energy: -460.3776456397 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4863953 | 13.23549 | 106751.428 | 94.71 | | ^1A1 | 2 | 0.6036837 | 16.42707 | 132493.247 | 96.08 | | ^1A1 | 3 | 0.6273398 | 17.07078 | 137685.163 | 94.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4103486 | 11.16615 | 90061.110 | 98.91 | | ^3A1 | 2 | 0.5582922 | 15.19190 | 122530.969 | 99.23 | | ^3A1 | 3 | 0.5711727 | 15.54240 | 125357.923 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3153655 | 8.58153 | 69214.736 | 94.88 | | ^1B1 | 2 | 0.4696884 | 12.78087 | 103084.677 | 95.23 | | ^1B1 | 3 | 0.5582592 | 15.19101 | 122523.728 | 95.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2943829 | 8.01057 | 64609.583 | 98.70 | | ^3B1 | 2 | 0.4440658 | 12.08364 | 97461.171 | 98.77 | | ^3B1 | 3 | 0.5442540 | 14.80991 | 119449.953 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3153655 | 8.58153 | 69214.736 | 94.88 | | ^1B2 | 2 | 0.4696884 | 12.78087 | 103084.677 | 95.23 | | ^1B2 | 3 | 0.5582592 | 15.19101 | 122523.728 | 95.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2943829 | 8.01057 | 64609.583 | 98.70 | | ^3B2 | 2 | 0.4440658 | 12.08364 | 97461.171 | 98.77 | | ^3B2 | 3 | 0.5442540 | 14.80991 | 119449.953 | 98.67 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6036814 | 16.42701 | 132492.759 | 95.35 | | ^1A2 | 2 | 0.6060147 | 16.49050 | 133004.859 | 95.60 | | ^1A2 | 3 | 0.6402463 | 17.42199 | 140517.827 | 95.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5859405 | 15.94425 | 128599.067 | 98.92 | | ^3A2 | 2 | 0.6073212 | 16.52605 | 133291.592 | 98.61 | | ^3A2 | 3 | 0.6143554 | 16.71746 | 134835.425 | 99.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8912503397 2 ^1A1 -459.7739619839 3 ^1A1 -459.7503058700 1 ^3A1 -459.9672970255 2 ^3A1 -459.8193534610 3 ^3A1 -459.8064729108 1 ^1B1 -460.0622800948 2 ^1B1 -459.9079572897 3 ^1B1 -459.8193864531 1 ^3B1 -460.0832627184 2 ^3B1 -459.9335798663 3 ^3B1 -459.8333916045 1 ^1B2 -460.0622800948 2 ^1B2 -459.9079572897 3 ^1B2 -459.8193864531 1 ^3B2 -460.0832627184 2 ^3B2 -459.9335798663 3 ^3B2 -459.8333916045 1 ^1A2 -459.7739642070 2 ^1A2 -459.7716309061 3 ^1A2 -459.7373993070 1 ^3A2 -459.7917051721 2 ^3A2 -459.7703244556 3 ^3A2 -459.7632902348 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 4150.699 1053.596 Date and time (Linux) : Thu Jan 16 09:47:58 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 9 minutes 11 seconds Total wall time used in DALTON: 17 minutes 34 seconds Date and time (Linux) : Thu Jan 16 09:47:58 2020 Host name : nazare094.cluster